Density Functional Theory calculations at the University of Texas al El Paso
User login
Recent Pictures
- 1 of 4
- next ›
Monthly archive
- January 2023 (1)
- November 2022 (1)
- April 2022 (3)
- February 2022 (1)
- November 2021 (1)
- October 2021 (1)
- September 2021 (4)
- July 2021 (2)
- May 2021 (3)
- March 2021 (2)
Pages
Libxc dX40 testing using PW91
Here is comparison of potmix, hammix, and Libxc using PW91 functional and dX40 testing set. Potmix uses builtin PW91 and potential mixing. Hammix uses builtin PW91 and Hamiltonian mixing. Finally, Libxc uses Libxc PW91 and Hamiltonian mixing.
| potmix | hammix | libxc | ||||
| 3479_01methaneF2 | -240.075560 | 12 | -240.075560 | 12 | -240.075566 | 12 |
| 3480_02methaneCl2 | -960.904752 | 11 | -960.904752 | 11 | -960.904764 | 11 |
| 3481_03methaneBr2 | -5189.226396 | 11 | -5189.226396 | 11 | -5189.226426 | 11 |
| 3482_04methaneI2 | -13882.557658 | 11 | -13882.557658 | 11 | -13882.557710 | 11 |
| 3483_05fluoromethanemethane | -180.271457 | 10 | -180.271457 | 10 | -180.271463 | 10 |
| 3484_06chloromethanemethane | -540.630448 | 10 | -540.630448 | 10 | -540.630457 | 10 |
| 3485_07trifluoromethanemethane | -378.826622 | 9 | -378.826622 | 11 | -378.826632 | 10 |
| 3486_08trichloromethanemethane | -1459.853679 | 9 | -1459.853679 | 9 | -1459.853698 | 9 |
| 3487_09fluoromethanedimer | -279.526906 | 9 | -279.526906 | 9 | -279.526913 | 9 |
| 3488_10chloromethanedimer | -1000.244236 | 10 | -1000.244236 | 9 | -1000.244249 | 9 |
| 3489_11trifluorobenzenezenebenzene | -762.284819 | 12 | -762.284819 | 11 | -762.284842 | 11 |
| 3490_12hexafuorobenzenezenebenzene | -1060.038484 | 11 | -1060.038484 | 11 | -1060.038514 | 11 |
| 3491_13chloromethaneformaldehyde | -614.639488 | 15 | -614.639488 | 13 | -614.639498 | 13 |
| 3492_14bromomethaneformaldehyde | -2728.788910 | 13 | -2728.788910 | 13 | -2728.788929 | 13 |
| 3493_15iodomethaneformaldehyde | -7075.444414 | 15 | -7075.444414 | 15 | -7075.444444 | 15 |
| 3494_16trifluorochloromethaneformaldehyde | -912.450208 | 15 | -912.450208 | 15 | -912.450224 | 15 |
| 3495_17trifluorobromomethaneformaldehyde | -3026.596584 | 15 | -3026.596584 | 15 | -3026.596609 | 15 |
| 3496_18trifluoroiodomethaneformaldehyde | -7373.248458 | 15 | -7373.248458 | 15 | -7373.248493 | 15 |
| 3497_19chlorobenzenezeneacetone | -885.026714 | 12 | -885.026714 | 12 | -885.026733 | 12 |
| 3498_20bromobenzenezeneacetone | -2999.174263 | 10 | -2999.174264 | 12 | -2999.174292 | 12 |
| 3499_21iodobenzenezeneacetone | -7345.827810 | 12 | -7345.827810 | 12 | -7345.827849 | 12 |
| 3500_22chlorobenzenezenetrimethylamine | -866.329910 | 14 | -866.329910 | 14 | -866.329929 | 14 |
| 3501_23bromobenzenezenetrimethylamine | -2980.478113 | 13 | -2980.478113 | 13 | -2980.478142 | 13 |
| 3502_24iodobenzenezenetrimethylamine | -7327.132979 | 13 | -7327.132980 | 13 | -7327.133020 | 14 |
| 3503_25bromobenzenezenemethanethiol | -3244.722334 | 10 | -3244.722334 | 11 | -3244.722363 | 11 |
| 3504_26iodobenzenezenemethanethiol | -7591.375446 | 11 | -7591.375446 | 11 | -7591.375487 | 11 |
| 3505_27bromomethanebenzene | -2846.513294 | 13 | -2846.513294 | 13 | -2846.513318 | 13 |
| 3506_28iodomethanebenzene | -7193.168359 | 13 | -7193.168359 | 13 | -7193.168395 | 13 |
| 3507_29trifluorobromomethanebenzene | -3144.320433 | 13 | -3144.320433 | 13 | -3144.320463 | 13 |
| 3508_30trifluoroiodomethanebenzene | -7490.971082 | 14 | -7490.971082 | 14 | -7490.971124 | 14 |
| 3509_31trifluoromethanolwater | -490.032899 | 13 | -490.032899 | 13 | -490.032911 | 13 |
| 3510_32trichloromethanolwater | -1571.049381 | 13 | -1571.049381 | 13 | -1571.049402 | 13 |
| 3511_33HFmethanol | -216.221278 | 10 | -216.221278 | 10 | -216.221284 | 10 |
| 3512_34HClmethanol | -576.565388 | 10 | -576.565388 | 10 | -576.565397 | 10 |
| 3513_35HBrmethanol | -2690.709202 | 10 | -2690.709202 | 10 | -2690.709219 | 10 |
| 3514_36HImethanol | -7037.357523 | 10 | -7037.357523 | 10 | -7037.357552 | 9 |
| 3515_37HFmethylamine | -196.355095 | 12 | -196.355095 | 12 | -196.355101 | 12 |
| 3516_38HClmethylamine | -556.699952 | 12 | -556.699952 | 12 | -556.699961 | 12 |
| 3517_39methanolfluoromethane | -255.503364 | 12 | -255.503364 | 13 | -255.503372 | 13 |
| 3518_40methanolchloromethane | -615.862051 | 12 | -615.862051 | 12 | -615.862061 | 12 |
| 3519_01methaneF2080 | -240.074974 | 12 | -240.074974 | 13 | -240.074980 | 13 |
| 3520_01methaneF2085 | -240.075447 | 12 | -240.075447 | 13 | -240.075453 | 13 |
| 3521_01methaneF2090 | -240.075580 | 12 | -240.075580 | 12 | -240.075586 | 12 |
| 3522_01methaneF2095 | -240.075558 | 12 | -240.075558 | 12 | -240.075564 | 12 |
| 3523_01methaneF2100 | -240.075469 | 12 | -240.075469 | 12 | -240.075475 | 12 |
| 3524_01methaneF2105 | -240.075355 | 12 | -240.075355 | 12 | -240.075361 | 12 |
| 3525_01methaneF2110 | -240.075235 | 12 | -240.075235 | 12 | -240.075242 | 12 |
| 3526_01methaneF2125 | -240.074903 | 12 | -240.074903 | 12 | -240.074909 | 12 |
| 3527_01methaneF2150 | -240.074548 | 12 | -240.074548 | 12 | -240.074554 | 12 |
| 3528_01methaneF2200 | -240.074404 | 13 | -240.074404 | 12 | -240.074410 | 12 |
| 3529_02methaneCl2080 | -960.900700 | 11 | -960.900700 | 11 | -960.900712 | 11 |
| 3530_02methaneCl2085 | -960.903193 | 11 | -960.903193 | 11 | -960.903205 | 11 |
| 3531_02methaneCl2090 | -960.904281 | 11 | -960.904281 | 11 | -960.904292 | 11 |
| 3532_02methaneCl2095 | -960.904693 | 11 | -960.904693 | 11 | -960.904704 | 11 |
| 3533_02methaneCl2100 | -960.904792 | 11 | -960.904792 | 11 | -960.904803 | 11 |
| 3534_02methaneCl2105 | -960.904756 | 11 | -960.904756 | 11 | -960.904768 | 11 |
| 3535_02methaneCl2110 | -960.904662 | 11 | -960.904662 | 11 | -960.904674 | 11 |
| 3536_02methaneCl2125 | -960.904299 | 11 | -960.904299 | 11 | -960.904311 | 11 |
| 3537_02methaneCl2150 | -960.903804 | 11 | -960.903804 | 11 | -960.903816 | 11 |
| 3538_02methaneCl2200 | -960.903559 | 11 | -960.903559 | 11 | -960.903570 | 11 |
| 3539_03methaneBr2080 | -5189.221324 | 11 | -5189.221324 | 11 | -5189.221353 | 11 |
| 3540_03methaneBr2085 | -5189.224437 | 11 | -5189.224437 | 11 | -5189.224466 | 11 |
| 3541_03methaneBr2090 | -5189.225796 | 11 | -5189.225796 | 11 | -5189.225826 | 11 |
| 3542_03methaneBr2095 | -5189.226306 | 11 | -5189.226306 | 11 | -5189.226336 | 11 |
| 3543_03methaneBr2100 | -5189.226421 | 11 | -5189.226421 | 11 | -5189.226451 | 11 |
| 3544_03methaneBr2105 | -5189.226366 | 11 | -5189.226366 | 11 | -5189.226396 | 11 |
| 3545_03methaneBr2110 | -5189.226252 | 11 | -5189.226252 | 11 | -5189.226282 | 11 |
| 3546_03methaneBr2125 | -5189.225843 | 11 | -5189.225843 | 11 | -5189.225873 | 11 |
| 3547_03methaneBr2150 | -5189.225294 | 11 | -5189.225294 | 11 | -5189.225324 | 11 |
| 3548_03methaneBr2200 | -5189.224983 | 12 | -5189.224983 | 11 | -5189.225013 | 11 |
| 3549_04methaneI2080 | -13882.552054 | 11 | -13882.552054 | 11 | -13882.552108 | 11 |
| 3550_04methaneI2085 | -13882.555378 | 11 | -13882.555378 | 11 | -13882.555432 | 11 |
| 3551_04methaneI2090 | -13882.556866 | 11 | -13882.556866 | 11 | -13882.556918 | 11 |
| 3552_04methaneI2095 | -13882.557507 | 11 | -13882.557507 | 11 | -13882.557559 | 11 |
| 3553_04methaneI2100 | -13882.557702 | 11 | -13882.557702 | 11 | -13882.557754 | 11 |
| 3554_04methaneI2105 | -13882.557687 | 11 | -13882.557687 | 11 | -13882.557739 | 11 |
| 3555_04methaneI2110 | -13882.557589 | 11 | -13882.557589 | 11 | -13882.557641 | 11 |
| 3556_04methaneI2125 | -13882.557189 | 12 | -13882.557189 | 11 | -13882.557241 | 11 |
| 3557_04methaneI2150 | -13882.556628 | 11 | -13882.556628 | 11 | -13882.556680 | 11 |
| 3558_04methaneI2200 | -13882.556321 | 11 | -13882.556321 | 11 | -13882.556373 | 11 |
| 3559_05fluoromethanemethane080 | -180.267753 | 10 | -180.267753 | 10 | -180.267758 | 10 |
| 3560_05fluoromethanemethane085 | -180.269922 | 10 | -180.269922 | 10 | -180.269927 | 10 |
| 3561_05fluoromethanemethane090 | -180.270964 | 10 | -180.270964 | 10 | -180.270969 | 10 |
| 3562_05fluoromethanemethane095 | -180.271447 | 10 | -180.271447 | 10 | -180.271452 | 10 |
| 3563_05fluoromethanemethane100 | -180.271649 | 10 | -180.271649 | 10 | -180.271655 | 10 |
| 3564_05fluoromethanemethane105 | -180.271707 | 10 | -180.271707 | 10 | -180.271712 | 10 |
| 3565_05fluoromethanemethane110 | -180.271686 | 10 | -180.271686 | 10 | -180.271692 | 10 |
| 3566_05fluoromethanemethane125 | -180.271447 | 10 | -180.271447 | 10 | -180.271453 | 10 |
| 3567_05fluoromethanemethane150 | -180.271057 | 11 | -180.271057 | 10 | -180.271062 | 10 |
| 3568_05fluoromethanemethane200 | -180.270857 | 11 | -180.270857 | 10 | -180.270862 | 10 |
| 3569_06chloromethanemethane080 | -540.624411 | 10 | -540.624411 | 10 | -540.624420 | 10 |
| 3570_06chloromethanemethane085 | -540.627944 | 10 | -540.627944 | 10 | -540.627952 | 10 |
| 3571_06chloromethanemethane090 | -540.629579 | 10 | -540.629579 | 10 | -540.629587 | 10 |
| 3572_06chloromethanemethane095 | -540.630332 | 10 | -540.630332 | 10 | -540.630340 | 10 |
| 3573_06chloromethanemethane100 | -540.630664 | 10 | -540.630664 | 10 | -540.630673 | 10 |
| 3574_06chloromethanemethane105 | -540.630788 | 10 | -540.630788 | 10 | -540.630796 | 10 |
| 3575_06chloromethanemethane110 | -540.630802 | 10 | -540.630802 | 10 | -540.630811 | 10 |
| 3576_06chloromethanemethane125 | -540.630591 | 10 | -540.630591 | 10 | -540.630600 | 10 |
| 3577_06chloromethanemethane150 | -540.630165 | 10 | -540.630165 | 10 | -540.630173 | 10 |
| 3578_06chloromethanemethane200 | -540.629904 | 11 | -540.629904 | 10 | -540.629912 | 10 |
| 3579_07trifluoromethanemethane080 | -378.823630 | 11 | -378.823630 | 11 | -378.823639 | 10 |
| 3580_07trifluoromethanemethane085 | -378.825447 | 11 | -378.825447 | 10 | -378.825457 | 10 |
| 3581_07trifluoromethanemethane090 | -378.826330 | 11 | -378.826330 | 11 | -378.826340 | 10 |
| 3582_07trifluoromethanemethane095 | -378.826731 | 9 | -378.826731 | 11 | -378.826741 | 10 |
| 3583_07trifluoromethanemethane100 | -378.826880 | 11 | -378.826880 | 11 | -378.826890 | 10 |
| 3584_07trifluoromethanemethane105 | -378.826897 | 11 | -378.826897 | 11 | -378.826907 | 10 |
| 3585_07trifluoromethanemethane110 | -378.826844 | 9 | -378.826844 | 10 | -378.826854 | 10 |
| 3586_07trifluoromethanemethane125 | -378.826559 | 11 | -378.826559 | 11 | -378.826569 | 10 |
| 3587_07trifluoromethanemethane150 | -378.826224 | 11 | -378.826224 | 10 | -378.826234 | 10 |
| 3588_07trifluoromethanemethane200 | -378.826114 | 11 | -378.826114 | 10 | -378.826124 | 10 |
| 3589_08trichloromethanemethane080 | -1459.846951 | 10 | -1459.846951 | 10 | -1459.846969 | 9 |
| 3590_08trichloromethanemethane085 | -1459.850656 | 10 | -1459.850656 | 9 | -1459.850675 | 9 |
| 3591_08trichloromethanemethane090 | -1459.852563 | 9 | -1459.852563 | 9 | -1459.852582 | 9 |
| 3592_08trichloromethanemethane095 | -1459.853535 | 9 | -1459.853535 | 9 | -1459.853554 | 9 |
| 3593_08trichloromethanemethane100 | -1459.854000 | 9 | -1459.854000 | 9 | -1459.854018 | 9 |
| 3594_08trichloromethanemethane105 | -1459.854197 | 9 | -1459.854197 | 9 | -1459.854215 | 9 |
| 3595_08trichloromethanemethane110 | -1459.854256 | 9 | -1459.854256 | 9 | -1459.854274 | 9 |
| 3596_08trichloromethanemethane125 | -1459.854059 | 9 | -1459.854059 | 9 | -1459.854078 | 9 |
| 3597_08trichloromethanemethane150 | -1459.853618 | 9 | -1459.853618 | 9 | -1459.853637 | 9 |
| 3598_08trichloromethanemethane200 | -1459.853409 | 11 | -1459.853409 | 9 | -1459.853427 | 9 |
| 3599_09fluoromethanedimer080 | -279.522043 | 10 | -279.522043 | 10 | -279.522051 | 10 |
| 3600_09fluoromethanedimer085 | -279.524894 | 9 | -279.524894 | 10 | -279.524902 | 10 |
| 3601_09fluoromethanedimer090 | -279.526251 | 9 | -279.526251 | 10 | -279.526258 | 10 |
| 3602_09fluoromethanedimer095 | -279.526840 | 9 | -279.526840 | 9 | -279.526848 | 9 |
| 3603_09fluoromethanedimer100 | -279.527037 | 9 | -279.527037 | 9 | -279.527045 | 9 |
| 3604_09fluoromethanedimer105 | -279.527039 | 9 | -279.527039 | 9 | -279.527047 | 9 |
| 3605_09fluoromethanedimer110 | -279.526946 | 9 | -279.526946 | 9 | -279.526953 | 9 |
| 3606_09fluoromethanedimer125 | -279.526480 | 9 | -279.526480 | 9 | -279.526488 | 9 |
| 3607_09fluoromethanedimer150 | -279.525796 | 9 | -279.525796 | 9 | -279.525804 | 9 |
| 3608_09fluoromethanedimer200 | -279.525315 | 9 | -279.525315 | 9 | -279.525323 | 9 |
| 3609_10chloromethanedimer080 | -1000.239273 | 10 | -1000.239273 | 9 | -1000.239287 | 9 |
| 3610_10chloromethanedimer085 | -1000.242106 | 10 | -1000.242105 | 9 | -1000.242119 | 9 |
| 3611_10chloromethanedimer090 | -1000.243486 | 10 | -1000.243486 | 9 | -1000.243499 | 9 |
| 3612_10chloromethanedimer095 | -1000.244120 | 7 | -1000.244122 | 9 | -1000.244135 | 9 |
| 3613_10chloromethanedimer100 | -1000.244380 | 10 | -1000.244380 | 9 | -1000.244393 | 9 |
| 3614_10chloromethanedimer105 | -1000.244448 | 10 | -1000.244448 | 9 | -1000.244461 | 9 |
| 3615_10chloromethanedimer110 | -1000.244416 | 10 | -1000.244416 | 9 | -1000.244430 | 9 |
| 3616_10chloromethanedimer125 | -1000.244106 | 10 | -1000.244106 | 9 | -1000.244120 | 9 |
| 3617_10chloromethanedimer150 | -1000.243582 | 10 | -1000.243582 | 9 | -1000.243596 | 9 |
| 3618_10chloromethanedimer200 | -1000.243247 | 11 | -1000.243247 | 9 | -1000.243260 | 9 |
| 3619_11F3benben080 | -762.256613 | 12 | -762.256613 | 11 | -762.256636 | 11 |
| 3620_11F3benben085 | -762.269633 | 12 | -762.269633 | 11 | -762.269655 | 11 |
| 3621_11F3benben090 | -762.277324 | 12 | -762.277324 | 11 | -762.277347 | 11 |
| 3622_11F3benben095 | -762.281752 | 12 | -762.281752 | 11 | -762.281775 | 11 |
| 3623_11F3benben100 | -762.284240 | 12 | -762.284240 | 11 | -762.284263 | 11 |
| 3624_11F3benben105 | -762.285590 | 12 | -762.285590 | 11 | -762.285613 | 11 |
| 3625_11F3benben110 | -762.286292 | 12 | -762.286292 | 12 | -762.286315 | 11 |
| 3626_11F3benben125 | -762.286746 | 12 | -762.286746 | 11 | -762.286769 | 11 |
| 3627_11F3benben150 | -762.286119 | 12 | -762.286119 | 11 | -762.286143 | 11 |
| 3628_11F3benben200 | -762.285299 | 12 | -762.285299 | 11 | -762.285322 | 11 |
| 3629_12F6benben080 | -1060.000822 | 12 | -1060.000822 | 11 | -1060.000851 | 11 |
| 3630_12F6benben085 | -1060.019207 | 11 | -1060.019207 | 11 | -1060.019236 | 11 |
| 3631_12F6benben090 | -1060.029548 | 11 | -1060.029548 | 11 | -1060.029578 | 11 |
| 3632_12F6benben095 | -1060.035194 | 11 | -1060.035194 | 11 | -1060.035223 | 11 |
| 3633_12F6benben100 | -1060.038148 | 11 | -1060.038148 | 11 | -1060.038178 | 11 |
| 3634_12F6benben105 | -1060.039598 | 11 | -1060.039598 | 11 | -1060.039628 | 11 |
| 3635_12F6benben110 | -1060.040232 | 10 | -1060.040232 | 11 | -1060.040263 | 11 |
| 3636_12F6benben125 | -1060.040238 | 10 | -1060.040238 | 11 | -1060.040269 | 11 |
| 3637_12F6benben150 | -1060.039013 | 11 | -1060.039013 | 11 | -1060.039044 | 11 |
| 3638_12F6benben200 | -1060.037803 | 11 | -1060.037803 | 11 | -1060.037833 | 11 |
| 3639_13chloromethanefmdh080 | -614.632509 | 14 | -614.632509 | 15 | -614.632519 | 15 |
| 3640_13chloromethanefmdh085 | -614.636963 | 14 | -614.636963 | 15 | -614.636973 | 15 |
| 3641_13chloromethanefmdh090 | -614.638745 | 13 | -614.638745 | 13 | -614.638756 | 13 |
| 3642_13chloromethanefmdh095 | -614.639398 | 15 | -614.639398 | 13 | -614.639408 | 13 |
| 3643_13chloromethanefmdh100 | -614.639577 | 15 | -614.639577 | 15 | -614.639587 | 15 |
| 3644_13chloromethanefmdh105 | -614.639555 | 15 | -614.639555 | 15 | -614.639565 | 15 |
| 3645_13chloromethanefmdh110 | -614.639450 | 15 | -614.639450 | 15 | -614.639460 | 15 |
| 3646_13chloromethanefmdh125 | -614.639052 | 15 | -614.639052 | 15 | -614.639063 | 15 |
| 3647_13chloromethanefmdh150 | -614.638548 | 15 | -614.638548 | 15 | -614.638559 | 15 |
| 3648_13chloromethanefmdh200 | -614.638262 | 15 | -614.638262 | 15 | -614.638272 | 15 |
| 3649_14bromomethanefmdh080 | -2728.780750 | 14 | -2728.780750 | 15 | -2728.780769 | 15 |
| 3650_14bromomethanefmdh085 | -2728.785304 | 15 | -2728.785304 | 15 | -2728.785323 | 15 |
| 3651_14bromomethanefmdh090 | -2728.787566 | 14 | -2728.787566 | 15 | -2728.787585 | 15 |
| 3652_14bromomethanefmdh095 | -2728.788682 | 13 | -2728.788682 | 13 | -2728.788701 | 13 |
| 3653_14bromomethanefmdh100 | -2728.788951 | 13 | -2728.788951 | 13 | -2728.788970 | 13 |
| 3654_14bromomethanefmdh105 | -2728.788856 | 13 | -2728.788856 | 13 | -2728.788875 | 13 |
| 3655_14bromomethanefmdh110 | -2728.788647 | 13 | -2728.788648 | 15 | -2728.788667 | 15 |
| 3656_14bromomethanefmdh125 | -2728.788020 | 15 | -2728.788020 | 15 | -2728.788039 | 15 |
| 3657_14bromomethanefmdh150 | -2728.787349 | 15 | -2728.787349 | 15 | -2728.787368 | 15 |
| 3658_14bromomethanefmdh200 | -2728.786992 | 15 | -2728.786992 | 15 | -2728.787011 | 15 |
| 3659_15iodomethanefmdh080 | -7075.436525 | 14 | -7075.436525 | 14 | -7075.436554 | 14 |
| 3660_15iodomethanefmdh085 | -7075.441186 | 14 | -7075.441186 | 15 | -7075.441215 | 15 |
| 3661_15iodomethanefmdh090 | -7075.443384 | 14 | -7075.443384 | 15 | -7075.443413 | 15 |
| 3662_15iodomethanefmdh095 | -7075.444251 | 15 | -7075.444251 | 15 | -7075.444281 | 15 |
| 3663_15iodomethanefmdh100 | -7075.444437 | 15 | -7075.444437 | 13 | -7075.444466 | 13 |
| 3664_15iodomethanefmdh105 | -7075.444310 | 15 | -7075.444309 | 13 | -7075.444339 | 13 |
| 3665_15iodomethanefmdh110 | -7075.444046 | 13 | -7075.444046 | 15 | -7075.444076 | 15 |
| 3666_15iodomethanefmdh125 | -7075.443206 | 15 | -7075.443207 | 15 | -7075.443236 | 15 |
| 3667_15iodomethanefmdh150 | -7075.442243 | 13 | -7075.442243 | 15 | -7075.442273 | 15 |
| 3668_15iodomethanefmdh200 | -7075.441684 | 15 | -7075.441684 | 15 | -7075.441714 | 15 |
| 3669_16F3chloromethanefmdh080 | -912.444786 | 15 | -912.444787 | 15 | -912.444803 | 15 |
| 3670_16F3chloromethanefmdh085 | -912.448052 | 15 | -912.448052 | 15 | -912.448069 | 15 |
| 3671_16F3chloromethanefmdh090 | -912.449566 | 15 | -912.449566 | 15 | -912.449582 | 15 |
| 3672_16F3chloromethanefmdh095 | -912.450142 | 15 | -912.450142 | 15 | -912.450158 | 15 |
| 3673_16F3chloromethanefmdh100 | -912.450236 | 15 | -912.450236 | 15 | -912.450252 | 15 |
| 3674_16F3chloromethanefmdh105 | -912.450107 | 15 | -912.450107 | 15 | -912.450123 | 15 |
| 3675_16F3chloromethanefmdh110 | -912.449888 | 15 | -912.449888 | 15 | -912.449904 | 15 |
| 3676_16F3chloromethanefmdh125 | -912.449159 | 15 | -912.449159 | 15 | -912.449176 | 15 |
| 3677_16F3chloromethanefmdh150 | -912.448247 | 13 | -912.448248 | 15 | -912.448264 | 15 |
| 3678_16F3chloromethanefmdh200 | -912.447666 | 16 | -912.447666 | 16 | -912.447682 | 16 |
| 3679_17F3bromomethanefmdh080 | -3026.589493 | 15 | -3026.589493 | 15 | -3026.589519 | 15 |
| 3680_17F3bromomethanefmdh085 | -3026.593800 | 15 | -3026.593800 | 15 | -3026.593825 | 15 |
| 3681_17F3bromomethanefmdh090 | -3026.595786 | 15 | -3026.595786 | 15 | -3026.595812 | 15 |
| 3682_17F3bromomethanefmdh095 | -3026.596504 | 15 | -3026.596504 | 15 | -3026.596529 | 15 |
| 3683_17F3bromomethanefmdh100 | -3026.596570 | 15 | -3026.596570 | 15 | -3026.596596 | 15 |
| 3684_17F3bromomethanefmdh105 | -3026.596338 | 15 | -3026.596338 | 15 | -3026.596363 | 15 |
| 3685_17F3bromomethanefmdh110 | -3026.595986 | 15 | -3026.595986 | 15 | -3026.596011 | 15 |
| 3686_17F3bromomethanefmdh125 | -3026.594924 | 15 | -3026.594924 | 15 | -3026.594950 | 15 |
| 3687_17F3bromomethanefmdh150 | -3026.593771 | 15 | -3026.593771 | 16 | -3026.593796 | 16 |
| 3688_17F3bromomethanefmdh200 | -3026.592934 | 16 | -3026.592934 | 16 | -3026.592959 | 16 |
| 3689_18F3iodomethanefmdh080 | -7373.239373 | 14 | -7373.239373 | 14 | -7373.239408 | 14 |
| 3690_18F3iodomethanefmdh085 | -7373.244829 | 14 | -7373.244829 | 14 | -7373.244864 | 14 |
| 3691_18F3iodomethanefmdh090 | -7373.247405 | 15 | -7373.247405 | 15 | -7373.247440 | 15 |
| 3692_18F3iodomethanefmdh095 | -7373.248349 | 15 | -7373.248349 | 15 | -7373.248385 | 15 |
| 3693_18F3iodomethanefmdh100 | -7373.248438 | 15 | -7373.248438 | 14 | -7373.248473 | 14 |
| 3694_18F3iodomethanefmdh105 | -7373.248108 | 15 | -7373.248108 | 14 | -7373.248143 | 14 |
| 3695_18F3iodomethanefmdh110 | -7373.247619 | 15 | -7373.247619 | 14 | -7373.247654 | 14 |
| 3696_18F3iodomethanefmdh125 | -7373.246172 | 15 | -7373.246172 | 14 | -7373.246208 | 14 |
| 3697_18F3iodomethanefmdh150 | -7373.244691 | 15 | -7373.244691 | 14 | -7373.244727 | 14 |
| 3698_18F3iodomethanefmdh200 | -7373.243623 | 15 | -7373.243624 | 16 | -7373.243659 | 16 |
| 3699_19benClacetone080 | -885.022254 | 12 | -885.022254 | 12 | -885.022274 | 12 |
| 3700_19benClacetone085 | -885.024770 | 12 | -885.024770 | 12 | -885.024790 | 12 |
| 3701_19benClacetone090 | -885.026040 | 12 | -885.026040 | 12 | -885.026060 | 12 |
| 3702_19benClacetone095 | -885.026631 | 12 | -885.026631 | 12 | -885.026650 | 12 |
| 3703_19benClacetone100 | -885.026854 | 12 | -885.026854 | 12 | -885.026874 | 12 |
| 3704_19benClacetone105 | -885.026895 | 12 | -885.026895 | 12 | -885.026915 | 12 |
| 3705_19benClacetone110 | -885.026845 | 10 | -885.026845 | 12 | -885.026865 | 12 |
| 3706_19benClacetone125 | -885.026466 | 12 | -885.026466 | 12 | -885.026486 | 12 |
| 3707_19benClacetone150 | -885.025880 | 12 | -885.025880 | 12 | -885.025899 | 12 |
| 3708_19benClacetone200 | -885.025623 | 12 | -885.025623 | 12 | -885.025643 | 12 |
| 3709_20benBracetone080 | -2999.167398 | 12 | -2999.167399 | 12 | -2999.167427 | 12 |
| 3710_20benBracetone085 | -2999.171258 | 10 | -2999.171258 | 12 | -2999.171287 | 12 |
| 3711_20benBracetone090 | -2999.173197 | 10 | -2999.173197 | 12 | -2999.173226 | 12 |
| 3712_20benBracetone095 | -2999.174059 | 10 | -2999.174059 | 12 | -2999.174088 | 12 |
| 3713_20benBracetone100 | -2999.174326 | 10 | -2999.174326 | 12 | -2999.174355 | 12 |
| 3714_20benBracetone105 | -2999.174304 | 10 | -2999.174305 | 12 | -2999.174333 | 12 |
| 3715_20benBracetone110 | -2999.174157 | 10 | -2999.174157 | 11 | -2999.174186 | 12 |
| 3716_20benBracetone125 | -2999.173531 | 12 | -2999.173531 | 12 | -2999.173560 | 12 |
| 3717_20benBracetone150 | -2999.172694 | 12 | -2999.172694 | 12 | -2999.172722 | 12 |
| 3718_20benBracetone200 | -2999.172078 | 12 | -2999.172078 | 12 | -2999.172107 | 12 |
| 3719_21benIacetone080 | -7345.819527 | 12 | -7345.819527 | 12 | -7345.819565 | 12 |
| 3720_21benIacetone085 | -7345.824299 | 12 | -7345.824299 | 12 | -7345.824338 | 12 |
| 3721_21benIacetone090 | -7345.826648 | 12 | -7345.826648 | 12 | -7345.826687 | 12 |
| 3722_21benIacetone095 | -7345.827628 | 12 | -7345.827628 | 12 | -7345.827666 | 12 |
| 3723_21benIacetone100 | -7345.827866 | 12 | -7345.827866 | 12 | -7345.827905 | 12 |
| 3724_21benIacetone105 | -7345.827729 | 12 | -7345.827729 | 12 | -7345.827767 | 12 |
| 3725_21benIacetone110 | -7345.827446 | 12 | -7345.827446 | 12 | -7345.827485 | 12 |
| 3726_21benIacetone125 | -7345.826408 | 12 | -7345.826408 | 12 | -7345.826447 | 12 |
| 3727_21benIacetone150 | -7345.825251 | 12 | -7345.825251 | 11 | -7345.825290 | 12 |
| 3728_21benIacetone200 | -7345.824398 | 12 | -7345.824398 | 11 | -7345.824437 | 11 |
| 3729_22benClNm3080 | -866.323692 | 14 | -866.323692 | 14 | -866.323712 | 14 |
| 3730_22benClNm3085 | -866.327209 | 14 | -866.327209 | 14 | -866.327229 | 14 |
| 3731_22benClNm3090 | -866.328970 | 14 | -866.328970 | 14 | -866.328989 | 14 |
| 3732_22benClNm3095 | -866.329738 | 14 | -866.329738 | 14 | -866.329757 | 14 |
| 3733_22benClNm3100 | -866.329974 | 14 | -866.329974 | 14 | -866.329993 | 14 |
| 3734_22benClNm3105 | -866.329937 | 14 | -866.329937 | 14 | -866.329957 | 14 |
| 3735_22benClNm3110 | -866.329779 | 14 | -866.329779 | 14 | -866.329798 | 14 |
| 3736_22benClNm3125 | -866.329161 | 14 | -866.329161 | 14 | -866.329180 | 14 |
| 3737_22benClNm3150 | -866.328449 | 14 | -866.328449 | 14 | -866.328468 | 14 |
| 3738_22benClNm3200 | -866.327991 | 14 | -866.327991 | 14 | -866.328011 | 14 |
| 3739_23benBrNm3080 | -2980.467209 | 13 | -2980.467209 | 13 | -2980.467237 | 13 |
| 3740_23benBrNm3085 | -2980.473209 | 13 | -2980.473209 | 13 | -2980.473238 | 13 |
| 3741_23benBrNm3090 | -2980.476354 | 13 | -2980.476354 | 13 | -2980.476383 | 13 |
| 3742_23benBrNm3095 | -2980.477731 | 13 | -2980.477731 | 14 | -2980.477760 | 13 |
| 3743_23benBrNm3100 | -2980.478142 | 13 | -2980.478142 | 13 | -2980.478171 | 13 |
| 3744_23benBrNm3105 | -2980.478061 | 13 | -2980.478061 | 13 | -2980.478089 | 13 |
| 3745_23benBrNm3110 | -2980.477736 | 13 | -2980.477736 | 13 | -2980.477764 | 13 |
| 3746_23benBrNm3125 | -2980.476514 | 13 | -2980.476514 | 13 | -2980.476542 | 13 |
| 3747_23benBrNm3150 | -2980.475195 | 13 | -2980.475195 | 13 | -2980.475223 | 13 |
| 3748_23benBrNm3200 | -2980.474312 | 13 | -2980.474312 | 13 | -2980.474340 | 13 |
| 3749_24benINm3080 | -7327.116171 | 13 | -7327.116171 | 14 | -7327.116209 | 13 |
| 3750_24benINm3085 | -7327.125702 | 13 | -7327.125702 | 14 | -7327.125742 | 14 |
| 3751_24benINm3090 | -7327.130055 | 13 | -7327.130055 | 13 | -7327.130095 | 14 |
| 3752_24benINm3095 | -7327.132541 | 14 | -7327.132541 | 14 | -7327.132581 | 14 |
| 3753_24benINm3100 | -7327.133012 | 13 | -7327.133012 | 13 | -7327.133052 | 14 |
| 3754_24benINm3105 | -7327.132874 | 13 | -7327.132874 | 14 | -7327.132914 | 14 |
| 3755_24benINm3110 | -7327.132352 | 13 | -7327.132352 | 14 | -7327.132392 | 14 |
| 3756_24benINm3125 | -7327.130317 | 13 | -7327.130317 | 14 | -7327.130358 | 14 |
| 3757_24benINm3150 | -7327.128167 | 12 | -7327.128168 | 14 | -7327.128208 | 14 |
| 3758_24benINm3200 | -7327.126816 | 12 | -7327.126816 | 13 | -7327.126857 | 13 |
| 3759_25benBrmSH080 | -3244.704919 | 10 | -3244.704920 | 11 | -3244.704948 | 11 |
| 3760_25benBrmSH085 | -3244.716661 | 10 | -3244.716661 | 11 | -3244.716689 | 11 |
| 3761_25benBrmSH090 | -3244.720816 | 10 | -3244.720816 | 11 | -3244.720845 | 11 |
| 3762_25benBrmSH095 | -3244.722128 | 10 | -3244.722128 | 11 | -3244.722156 | 11 |
| 3763_25benBrmSH100 | -3244.722363 | 10 | -3244.722364 | 11 | -3244.722392 | 11 |
| 3764_25benBrmSH105 | -3244.722209 | 10 | -3244.722209 | 11 | -3244.722237 | 11 |
| 3765_25benBrmSH110 | -3244.721941 | 10 | -3244.721941 | 11 | -3244.721969 | 11 |
| 3766_25benBrmSH125 | -3244.721207 | 10 | -3244.721207 | 11 | -3244.721235 | 11 |
| 3767_25benBrmSH150 | -3244.720479 | 10 | -3244.720479 | 11 | -3244.720507 | 11 |
| 3768_25benBrmSH200 | -3244.720027 | 10 | -3244.720027 | 11 | -3244.720056 | 11 |
| 3769_26benImSH080 | -7591.353004 | 11 | -7591.353004 | 11 | -7591.353044 | 11 |
| 3770_26benImSH085 | -7591.365367 | 11 | -7591.365367 | 11 | -7591.365407 | 11 |
| 3771_26benImSH090 | -7591.372787 | 11 | -7591.372787 | 11 | -7591.372828 | 11 |
| 3772_26benImSH095 | -7591.375081 | 11 | -7591.375081 | 11 | -7591.375121 | 11 |
| 3773_26benImSH100 | -7591.375444 | 11 | -7591.375444 | 11 | -7591.375484 | 11 |
| 3774_26benImSH105 | -7591.375143 | 11 | -7591.375143 | 11 | -7591.375183 | 11 |
| 3775_26benImSH110 | -7591.374671 | 11 | -7591.374671 | 11 | -7591.374712 | 11 |
| 3776_26benImSH125 | -7591.373489 | 11 | -7591.373489 | 11 | -7591.373530 | 11 |
| 3777_26benImSH150 | -7591.372523 | 11 | -7591.372523 | 11 | -7591.372563 | 11 |
| 3778_26benImSH200 | -7591.371972 | 11 | -7591.371972 | 11 | -7591.372013 | 11 |
| 3779_27CH3Brben080 | -2846.501413 | 13 | -2846.501413 | 13 | -2846.501437 | 13 |
| 3780_27CH3Brben085 | -2846.507437 | 13 | -2846.507437 | 13 | -2846.507461 | 13 |
| 3781_27CH3Brben090 | -2846.510715 | 13 | -2846.510715 | 13 | -2846.510739 | 13 |
| 3782_27CH3Brben095 | -2846.512448 | 13 | -2846.512448 | 13 | -2846.512472 | 13 |
| 3783_27CH3Brben100 | -2846.513326 | 13 | -2846.513326 | 13 | -2846.513350 | 13 |
| 3784_27CH3Brben105 | -2846.513734 | 13 | -2846.513734 | 13 | -2846.513758 | 13 |
| 3785_27CH3Brben110 | -2846.513899 | 13 | -2846.513899 | 13 | -2846.513923 | 13 |
| 3786_27CH3Brben125 | -2846.513879 | 13 | -2846.513879 | 13 | -2846.513903 | 13 |
| 3787_27CH3Brben150 | -2846.513467 | 13 | -2846.513467 | 14 | -2846.513491 | 13 |
| 3788_27CH3Brben200 | -2846.513151 | 18 | -2846.513151 | 13 | -2846.513175 | 13 |
| 3789_28CH3Iben080 | -7193.150800 | 13 | -7193.150800 | 13 | -7193.150835 | 13 |
| 3790_28CH3Iben085 | -7193.159505 | 13 | -7193.159505 | 13 | -7193.159540 | 13 |
| 3791_28CH3Iben090 | -7193.164319 | 13 | -7193.164319 | 13 | -7193.164354 | 13 |
| 3792_28CH3Iben095 | -7193.166867 | 13 | -7193.166867 | 13 | -7193.166902 | 13 |
| 3793_28CH3Iben100 | -7193.168149 | 13 | -7193.168149 | 13 | -7193.168184 | 13 |
| 3794_28CH3Iben105 | -7193.168734 | 13 | -7193.168734 | 13 | -7193.168770 | 13 |
| 3795_28CH3Iben110 | -7193.168957 | 13 | -7193.168957 | 13 | -7193.168993 | 13 |
| 3796_28CH3Iben125 | -7193.168879 | 13 | -7193.168879 | 13 | -7193.168915 | 13 |
| 3797_28CH3Iben150 | -7193.168368 | 14 | -7193.168368 | 13 | -7193.168403 | 13 |
| 3798_28CH3Iben200 | -7193.167879 | 14 | -7193.167879 | 13 | -7193.167914 | 13 |
| 3799_29CF3Brben080 | -3144.306963 | 13 | -3144.306963 | 13 | -3144.306994 | 13 |
| 3800_29CF3Brben085 | -3144.313967 | 13 | -3144.313967 | 13 | -3144.313997 | 13 |
| 3801_29CF3Brben090 | -3144.317734 | 13 | -3144.317734 | 13 | -3144.317764 | 13 |
| 3802_29CF3Brben095 | -3144.319649 | 13 | -3144.319649 | 13 | -3144.319679 | 13 |
| 3803_29CF3Brben100 | -3144.320543 | 14 | -3144.320543 | 14 | -3144.320573 | 14 |
| 3804_29CF3Brben105 | -3144.320885 | 14 | -3144.320885 | 14 | -3144.320915 | 14 |
| 3805_29CF3Brben110 | -3144.320951 | 14 | -3144.320950 | 13 | -3144.320981 | 13 |
| 3806_29CF3Brben125 | -3144.320600 | 14 | -3144.320600 | 14 | -3144.320631 | 14 |
| 3807_29CF3Brben150 | -3144.319818 | 14 | -3144.319818 | 14 | -3144.319848 | 14 |
| 3808_29CF3Brben200 | -3144.319125 | 14 | -3144.319126 | 14 | -3144.319156 | 14 |
| 3809_30CF3Iben080 | -7490.951706 | 13 | -7490.951706 | 14 | -7490.951747 | 13 |
| 3810_30CF3Iben085 | -7490.961558 | 13 | -7490.961558 | 14 | -7490.961600 | 13 |
| 3811_30CF3Iben090 | -7490.966955 | 13 | -7490.966955 | 14 | -7490.966997 | 13 |
| 3812_30CF3Iben095 | -7490.969705 | 13 | -7490.969705 | 13 | -7490.969747 | 13 |
| 3813_30CF3Iben100 | -7490.970982 | 14 | -7490.970982 | 14 | -7490.971023 | 14 |
| 3814_30CF3Iben105 | -7490.971470 | 14 | -7490.971470 | 14 | -7490.971512 | 14 |
| 3815_30CF3Iben110 | -7490.971561 | 14 | -7490.971561 | 14 | -7490.971603 | 14 |
| 3816_30CF3Iben125 | -7490.971050 | 14 | -7490.971050 | 15 | -7490.971092 | 15 |
| 3817_30CF3Iben150 | -7490.970103 | 14 | -7490.970103 | 14 | -7490.970147 | 14 |
| 3818_30CF3Iben200 | -7490.969222 | 14 | -7490.969222 | 14 | -7490.969264 | 14 |
| 3819_31trifluorometOHwat080 | -490.026065 | 13 | -490.026065 | 13 | -490.026077 | 13 |
| 3820_31trifluorometOHwat085 | -490.029883 | 13 | -490.029880 | 10 | -490.029892 | 10 |
| 3821_31trifluorometOHwat090 | -490.031927 | 13 | -490.031927 | 14 | -490.031939 | 14 |
| 3822_31trifluorometOHwat095 | -490.032786 | 13 | -490.032786 | 13 | -490.032798 | 13 |
| 3823_31trifluorometOHwat100 | -490.032869 | 13 | -490.032869 | 13 | -490.032880 | 13 |
| 3824_31trifluorometOHwat105 | -490.032466 | 13 | -490.032466 | 13 | -490.032478 | 13 |
| 3825_31trifluorometOHwat110 | -490.031769 | 13 | -490.031769 | 13 | -490.031781 | 13 |
| 3826_31trifluorometOHwat125 | -490.029041 | 13 | -490.029041 | 13 | -490.029053 | 13 |
| 3827_31trifluorometOHwat150 | -490.025006 | 13 | -490.025006 | 13 | -490.025018 | 13 |
| 3828_31trifluorometOHwat200 | -490.020750 | 13 | -490.020750 | 13 | -490.020762 | 13 |
| 3829_32trichlorometOHwat080 | -1571.042560 | 12 | -1571.042561 | 13 | -1571.042581 | 13 |
| 3830_32trichlorometOHwat085 | -1571.046463 | 12 | -1571.046463 | 13 | -1571.046484 | 13 |
| 3831_32trichlorometOHwat090 | -1571.048545 | 12 | -1571.048545 | 13 | -1571.048566 | 13 |
| 3832_32trichlorometOHwat095 | -1571.049385 | 12 | -1571.049385 | 13 | -1571.049406 | 13 |
| 3833_32trichlorometOHwat100 | -1571.049429 | 12 | -1571.049429 | 13 | -1571.049450 | 13 |
| 3834_32trichlorometOHwat105 | -1571.048949 | 13 | -1571.048949 | 13 | -1571.048970 | 13 |
| 3835_32trichlorometOHwat110 | -1571.046012 | 12 | -1571.046012 | 12 | -1571.046033 | 12 |
| 3836_32trichlorometOHwat125 | -1571.045147 | 12 | -1571.045147 | 12 | -1571.045168 | 12 |
| 3837_32trichlorometOHwat150 | -1571.040684 | 13 | -1571.040684 | 13 | -1571.040705 | 13 |
| 3838_32trichlorometOHwat200 | -1571.036061 | 13 | -1571.036061 | 13 | -1571.036083 | 13 |
| 3839_33HFmethanol080 | -216.215301 | 9 | -216.215301 | 10 | -216.215307 | 10 |
| 3840_33HFmethanol085 | -216.218862 | 9 | -216.218862 | 10 | -216.218868 | 10 |
| 3841_33HFmethanol090 | -216.220647 | 10 | -216.220647 | 9 | -216.220653 | 9 |
| 3842_33HFmethanol095 | -216.221277 | 10 | -216.221276 | 10 | -216.221282 | 10 |
| 3843_33HFmethanol100 | -216.221168 | 10 | -216.221168 | 10 | -216.221174 | 10 |
| 3844_33HFmethanol105 | -216.220608 | 10 | -216.220608 | 10 | -216.220613 | 10 |
| 3845_33HFmethanol110 | -216.219787 | 10 | -216.219787 | 10 | -216.219793 | 10 |
| 3846_33HFmethanol125 | -216.216861 | 10 | -216.216861 | 10 | -216.216867 | 10 |
| 3847_33HFmethanol150 | -216.212780 | 10 | -216.212780 | 10 | -216.212786 | 10 |
| 3848_33HFmethanol200 | -216.208649 | 10 | -216.208649 | 10 | -216.208655 | 10 |
| 3849_37HFmethylamine080 | -196.347718 | 12 | -196.347718 | 12 | -196.347724 | 12 |
| 3850_37HFmethylamine085 | -196.352101 | 12 | -196.352101 | 12 | -196.352106 | 12 |
| 3851_37HFmethylamine090 | -196.354331 | 12 | -196.354331 | 12 | -196.354336 | 12 |
| 3852_37HFmethylamine095 | -196.355101 | 12 | -196.355101 | 12 | -196.355106 | 12 |
| 3853_37HFmethylamine100 | -196.354906 | 12 | -196.354906 | 13 | -196.354912 | 13 |
| 3854_37HFmethylamine105 | -196.354082 | 12 | -196.354082 | 13 | -196.354088 | 13 |
| 3855_37HFmethylamine110 | -196.352881 | 12 | -196.352881 | 13 | -196.352886 | 13 |
| 3856_37HFmethylamine125 | -196.348415 | 12 | -196.348415 | 13 | -196.348421 | 13 |
| 3857_37HFmethylamine150 | -196.341755 | 12 | -196.341755 | 13 | -196.341761 | 13 |
| 3858_37HFmethylamine200 | -196.334821 | 13 | -196.334821 | 14 | -196.334828 | 12 |
| 3859_38HClmethylamine080 | -556.693371 | 12 | -556.693371 | 12 | -556.693379 | 12 |
| 3860_38HClmethylamine085 | -556.697140 | 12 | -556.697140 | 12 | -556.697148 | 12 |
| 3861_38HClmethylamine090 | -556.699154 | 12 | -556.699154 | 12 | -556.699162 | 12 |
| 3862_38HClmethylamine095 | -556.699964 | 12 | -556.699964 | 12 | -556.699972 | 12 |
| 3863_38HClmethylamine100 | -556.699947 | 12 | -556.699947 | 12 | -556.699955 | 12 |
| 3864_38HClmethylamine105 | -556.699375 | 12 | -556.699375 | 12 | -556.699384 | 12 |
| 3865_38HClmethylamine110 | -556.698447 | 12 | -556.698447 | 12 | -556.698455 | 12 |
| 3866_38HClmethylamine125 | -556.694753 | 13 | -556.694753 | 13 | -556.694761 | 13 |
| 3867_38HClmethylamine150 | -556.688917 | 13 | -556.688917 | 13 | -556.688925 | 13 |
| 3868_38HClmethylamine200 | -556.682690 | 13 | -556.682690 | 13 | -556.682699 | 13 |
| 3869_34HClmethanol080 | -576.561337 | 10 | -576.561337 | 10 | -576.561346 | 9 |
| 3870_34HClmethanol085 | -576.563748 | 10 | -576.563748 | 9 | -576.563757 | 9 |
| 3871_34HClmethanol090 | -576.564979 | 10 | -576.564978 | 9 | -576.564987 | 9 |
| 3872_34HClmethanol095 | -576.565431 | 10 | -576.565431 | 9 | -576.565440 | 10 |
| 3873_34HClmethanol100 | -576.565387 | 10 | -576.565387 | 10 | -576.565396 | 10 |
| 3874_34HClmethanol105 | -576.565031 | 10 | -576.565031 | 10 | -576.565040 | 10 |
| 3875_34HClmethanol110 | -576.564499 | 10 | -576.564499 | 10 | -576.564508 | 10 |
| 3876_34HClmethanol125 | -576.562578 | 10 | -576.562578 | 10 | -576.562587 | 10 |
| 3877_34HClmethanol150 | -576.559890 | 11 | -576.559890 | 10 | -576.559899 | 10 |
| 3878_34HClmethanol200 | -576.557117 | 11 | -576.557117 | 10 | -576.557125 | 10 |
| 3879_35HBrmethanol080 | -2690.705985 | 10 | -2690.705984 | 9 | -2690.706002 | 10 |
| 3880_35HBrmethanol085 | -2690.707954 | 10 | -2690.707954 | 9 | -2690.707972 | 9 |
| 3881_35HBrmethanol090 | -2690.708949 | 10 | -2690.708949 | 9 | -2690.708967 | 9 |
| 3882_35HBrmethanol095 | -2690.709297 | 10 | -2690.709297 | 9 | -2690.709315 | 9 |
| 3883_35HBrmethanol100 | -2690.709229 | 10 | -2690.709229 | 10 | -2690.709247 | 10 |
| 3884_35HBrmethanol105 | -2690.708912 | 10 | -2690.708912 | 10 | -2690.708929 | 10 |
| 3885_35HBrmethanol110 | -2690.708443 | 10 | -2690.708443 | 10 | -2690.708460 | 10 |
| 3886_35HBrmethanol125 | -2690.706786 | 11 | -2690.706786 | 10 | -2690.706804 | 10 |
| 3887_35HBrmethanol150 | -2690.704489 | 10 | -2690.704489 | 10 | -2690.704507 | 10 |
| 3888_35HBrmethanol200 | -2690.702108 | 11 | -2690.702108 | 10 | -2690.702126 | 10 |
| 3889_36HImethanol080 | -7037.355007 | 10 | -7037.355007 | 9 | -7037.355036 | 9 |
| 3890_36HImethanol085 | -7037.356536 | 10 | -7037.356536 | 9 | -7037.356566 | 9 |
| 3891_36HImethanol090 | -7037.357329 | 10 | -7037.357329 | 9 | -7037.357358 | 9 |
| 3892_36HImethanol095 | -7037.357614 | 10 | -7037.357614 | 10 | -7037.357643 | 9 |
| 3893_36HImethanol100 | -7037.357578 | 10 | -7037.357578 | 10 | -7037.357608 | 9 |
| 3894_36HImethanol105 | -7037.357348 | 11 | -7037.357348 | 10 | -7037.357378 | 9 |
| 3895_36HImethanol110 | -7037.357010 | 11 | -7037.357010 | 10 | -7037.357040 | 9 |
| 3896_36HImethanol125 | -7037.355796 | 11 | -7037.355796 | 10 | -7037.355826 | 9 |
| 3897_36HImethanol150 | -7037.354095 | 11 | -7037.354095 | 9 | -7037.354125 | 9 |
| 3898_36HImethanol200 | -7037.352281 | 11 | -7037.352281 | 9 | -7037.352310 | 9 |
| 3899_39methanolfluoromethane080 | -255.499463 | 12 | -255.499463 | 14 | -255.499470 | 14 |
| 3900_39methanolfluoromethane085 | -255.501648 | 12 | -255.501648 | 13 | -255.501656 | 14 |
| 3901_39methanolfluoromethane090 | -255.502792 | 12 | -255.502792 | 12 | -255.502799 | 12 |
| 3902_39methanolfluoromethane095 | -255.503289 | 12 | -255.503289 | 12 | -255.503296 | 12 |
| 3903_39methanolfluoromethane100 | -255.503389 | 12 | -255.503389 | 13 | -255.503397 | 13 |
| 3904_39methanolfluoromethane105 | -255.503258 | 12 | -255.503258 | 13 | -255.503265 | 13 |
| 3905_39methanolfluoromethane110 | -255.502997 | 12 | -255.502997 | 13 | -255.503005 | 13 |
| 3906_39methanolfluoromethane125 | -255.501989 | 12 | -255.501989 | 13 | -255.501996 | 13 |
| 3907_39methanolfluoromethane150 | -255.500525 | 13 | -255.500525 | 13 | -255.500533 | 13 |
| 3908_39methanolfluoromethane200 | -255.498989 | 13 | -255.498989 | 13 | -255.498996 | 13 |
| 3909_40methanolchloromethane080 | -615.856174 | 12 | -615.856174 | 12 | -615.856184 | 12 |
| 3910_40methanolchloromethane085 | -615.859430 | 12 | -615.859430 | 12 | -615.859441 | 12 |
| 3911_40methanolchloromethane090 | -615.861132 | 12 | -615.861132 | 12 | -615.861143 | 12 |
| 3912_40methanolchloromethane095 | -615.861884 | 12 | -615.861884 | 12 | -615.861894 | 12 |
| 3913_40methanolchloromethane100 | -615.862079 | 12 | -615.862079 | 12 | -615.862089 | 12 |
| 3914_40methanolchloromethane105 | -615.861957 | 12 | -615.861957 | 12 | -615.861967 | 12 |
| 3915_40methanolchloromethane110 | -615.861676 | 12 | -615.861676 | 12 | -615.861687 | 12 |
| 3916_40methanolchloromethane125 | -615.860579 | 13 | -615.860579 | 13 | -615.860590 | 13 |
| 3917_40methanolchloromethane150 | -615.858790 | 12 | -615.858790 | 13 | -615.858801 | 13 |
| 3918_40methanolchloromethane200 | -615.857498 | 13 | -615.857498 | 13 | -615.857509 | 13 |
| 3981_01water2Cs | -152.899361 | 9 | -152.899361 | 10 | -152.899365 | 10 |
| 3982_02water3UUD | -229.362988 | 12 | -229.362988 | 13 | -229.362995 | 13 |
| 3983_03water3UUU | -229.361417 | 11 | -229.361417 | 11 | -229.361423 | 11 |
| 3984_04water4S4 | -305.830035 | 10 | -305.830035 | 10 | -305.830043 | 10 |
| 3985_05water4Ci | -305.828542 | 10 | -305.828542 | 10 | -305.828551 | 10 |
| 3986_06water4Py | -305.821556 | 10 | -305.821556 | 10 | -305.821564 | 10 |
| 3987_07water5CYC | -382.291130 | 12 | -382.291130 | 12 | -382.291140 | 12 |
| 3988_08water5CAA | -382.287043 | 12 | -382.287043 | 12 | -382.287054 | 12 |
| 3989_09water5CAB | -382.285518 | 12 | -382.285518 | 12 | -382.285528 | 12 |
| 3990_10water5CAC | -382.285085 | 12 | -382.285085 | 12 | -382.285096 | 12 |
| 3991_11water5FRA | -382.284375 | 12 | -382.284375 | 12 | -382.284385 | 12 |
| 3992_12water5FRB | -382.284680 | 12 | -382.284680 | 12 | -382.284690 | 12 |
| 3993_13water5FRC | -382.283603 | 12 | -382.283603 | 12 | -382.283614 | 12 |
| 3994_14water6BAG | -458.750379 | 11 | -458.750379 | 11 | -458.750391 | 11 |
| 3995_15water6BK1 | -458.750785 | 11 | -458.750785 | 11 | -458.750798 | 11 |
| 3996_16water6BK2 | -458.752110 | 11 | -458.752110 | 11 | -458.752123 | 11 |
| 3997_17water6CA | -458.751759 | 11 | -458.751759 | 11 | -458.751771 | 11 |
| 3998_18water6CB1 | -458.751312 | 10 | -458.751312 | 10 | -458.751325 | 10 |
| 3999_19water6CB2 | -458.750243 | 11 | -458.750243 | 11 | -458.750255 | 11 |
| 4000_20water6CC | -458.749476 | 10 | -458.749476 | 11 | -458.749489 | 11 |
| 4001_21water6PR | -458.749851 | 10 | -458.749851 | 10 | -458.749864 | 10 |
| 4002_22water7PR3 | -535.215876 | 12 | -535.215875 | 12 | -535.215890 | 12 |
| 4003_23water7BI2 | -535.215598 | 12 | -535.215598 | 12 | -535.215612 | 12 |
| 4004_24water7BI1 | -535.215059 | 12 | -535.215059 | 12 | -535.215074 | 12 |
| 4005_25water7PR1 | -535.214171 | 12 | -535.214171 | 12 | -535.214186 | 12 |
| 4006_26water7CH3 | -535.212858 | 12 | -535.212858 | 12 | -535.212873 | 12 |
| 4007_27water7CH2 | -535.213687 | 12 | -535.213687 | 13 | -535.213702 | 13 |
| 4008_28water7CA2 | -535.212922 | 12 | -535.212922 | 12 | -535.212937 | 12 |
| 4009_29water7HM1 | -535.212116 | 13 | -535.212116 | 13 | -535.212131 | 13 |
| 4010_30water7CA1 | -535.212079 | 12 | -535.212079 | 12 | -535.212094 | 12 |
| 4011_31water7PR2 | -535.210847 | 12 | -535.210847 | 12 | -535.210861 | 12 |
| 4012_32water7CH1 | -535.209560 | 12 | -535.209560 | 12 | -535.209574 | 12 |
| 4013_33water8D2d | -611.688284 | 11 | -611.688284 | 11 | -611.688301 | 11 |
| 4014_34water8S4 | -611.688067 | 11 | -611.688067 | 11 | -611.688084 | 11 |
| 4015_35water9D2dDD | -688.150503 | 12 | -688.150503 | 12 | -688.150522 | 12 |
| 4016_36water9S4DA | -688.149924 | 12 | -688.149924 | 12 | -688.149943 | 12 |
| 4017_37water10PP1 | -764.615313 | 11 | -764.615313 | 11 | -764.615334 | 11 |
| 4018_38water10PP2 | -764.615324 | 11 | -764.615324 | 11 | -764.615345 | 11 |
- Log in to post comments