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Libxc dX40 testing
Testing of Libxc and Hamiltonian mixing using the dX40 testing set. The largest difference between potential mixing vs. Hamiltonian mixing is 1x10^-6, and that for builtin PBE vs. Libxc (both using Hamiltonian mixing) is 3x10^-6.
Updated on 1/22/2016: filled out data for CLUSTERS 3494-3528 and 3779-4018 for Potmix.
| GGA-PBE with NRLMOL default basis set | Potmix (builtin PBE+Potential mixing) | Hammix (builtin PBE+Hamiltonian mixing) | Libxc (libxc PBE+Hamiltonian mixing) | |||
| Molecules | Etot | IT | Etot | IT | Etot | IT |
| 3479_01methaneF2 | -239.900328 | 12 | -239.900328 | 12 | -239.900328 | 12 |
| 3480_02methaneCl2 | -960.509620 | 11 | -960.509620 | 11 | -960.509621 | 11 |
| 3481_03methaneBr2 | -5188.117976 | 11 | -5188.117976 | 11 | -5188.117976 | 11 |
| 3482_04methaneI2 | -13880.606956 | 11 | -13880.606956 | 11 | -13880.606958 | 11 |
| 3483_05fluoromethanemethane | -180.122869 | 10 | -180.122869 | 10 | -180.122869 | 10 |
| 3484_06chloromethanemethane | -540.372472 | 10 | -540.372472 | 10 | -540.372473 | 10 |
| 3485_07trifluoromethanemethane | -378.548285 | 9 | -378.548286 | 10 | -378.548286 | 10 |
| 3486_08trichloromethanemethane | -1459.246816 | 9 | -1459.246816 | 9 | -1459.246817 | 9 |
| 3487_09fluoromethanedimer | -279.313204 | 9 | -279.313204 | 9 | -279.313205 | 9 |
| 3488_10chloromethanedimer | -999.811821 | 9 | -999.811821 | 9 | -999.811822 | 9 |
| 3489_11trifluorobenzenezenebenzene | -761.667099 | 11 | -761.667099 | 11 | -761.667100 | 11 |
| 3490_12hexafuorobenzenezenebenzene | -1059.225876 | 10 | -1059.225876 | 11 | -1059.225878 | 11 |
| 3491_13chloromethaneformaldehyde | -614.331785 | 13 | -614.331785 | 13 | -614.331785 | 13 |
| 3492_14bromomethaneformaldehyde | -2728.124520 | 15 | -2728.124519 | 13 | -2728.124519 | 13 |
| 3493_15iodomethaneformaldehyde | -7074.358706 | 15 | -7074.358706 | 15 | -7074.358706 | 15 |
| 3494_16trifluorochloromethaneformaldehyde | -911.947888 | 15 | -911.947888 | 15 | -911.947888 | 15 |
| 3495_17trifluorobromomethaneformaldehyde | -3025.737495 | 15 | -3025.737495 | 15 | -3025.737495 | 15 |
| 3496_18trifluoroiodomethaneformaldehyde | -7371.967778 | 15 | -7371.967778 | 15 | -7371.967779 | 14 |
| 3497_19chlorobenzenezeneacetone | -884.474755 | 10 | -884.474755 | 12 | -884.474756 | 12 |
| 3498_20bromobenzenezeneacetone | -2998.265615 | 10 | -2998.265615 | 12 | -2998.265615 | 12 |
| 3499_21iodobenzenezeneacetone | -7344.497747 | 12 | -7344.497747 | 12 | -7344.497748 | 12 |
| 3500_22chlorobenzenezenetrimethylamine | -865.782459 | 14 | -865.782459 | 14 | -865.782460 | 14 |
| 3501_23bromobenzenezenetrimethylamine | -2979.573884 | 13 | -2979.573884 | 13 | -2979.573885 | 13 |
| 3502_24iodobenzenezenetrimethylamine | -7325.807528 | 13 | -7325.807528 | 13 | -7325.807529 | 14 |
| 3503_25bromobenzenezenemethanethiol | -3243.777353 | 10 | -3243.777353 | 11 | -3243.777353 | 11 |
| 3504_26iodobenzenezenemethanethiol | -7590.008820 | 11 | -7590.008820 | 11 | -7590.008822 | 11 |
| 3505_27bromomethanebenzene | -2845.729148 | 13 | -2845.729148 | 13 | -2845.729149 | 13 |
| 3506_28iodomethanebenzene | -7191.962643 | 13 | -7191.962643 | 13 | -7191.962644 | 13 |
| 3507_29trifluorobromomethanebenzene | -3143.341610 | 13 | -3143.341610 | 13 | -3143.341610 | 13 |
| 3508_30trifluoroiodomethanebenzene | -7489.570545 | 14 | -7489.570545 | 14 | -7489.570546 | 14 |
| 3509_31trifluoromethanolwater | -489.683439 | 13 | -489.683439 | 13 | -489.683439 | 13 |
| 3510_32trichloromethanolwater | -1570.371281 | 13 | -1570.371281 | 13 | -1570.371282 | 13 |
| 3511_33HFmethanol | -216.055793 | 10 | -216.055793 | 10 | -216.055793 | 10 |
| 3512_34HClmethanol | -576.290491 | 10 | -576.290491 | 10 | -576.290491 | 10 |
| 3513_35HBrmethanol | -2690.077706 | 10 | -2690.077706 | 10 | -2690.077706 | 10 |
| 3514_36HImethanol | -7036.304485 | 11 | -7036.304485 | 10 | -7036.304486 | 9 |
| 3515_37HFmethylamine | -196.198981 | 12 | -196.198981 | 12 | -196.198981 | 12 |
| 3516_38HClmethylamine | -556.434348 | 12 | -556.434348 | 12 | -556.434348 | 12 |
| 3517_39methanolfluoromethane | -255.300335 | 12 | -255.300335 | 13 | -255.300335 | 13 |
| 3518_40methanolchloromethane | -615.549631 | 12 | -615.549631 | 12 | -615.549632 | 12 |
| 3519_01methaneF2080 | -239.899701 | 13 | -239.899701 | 13 | -239.899701 | 13 |
| 3520_01methaneF2085 | -239.900204 | 12 | -239.900204 | 13 | -239.900204 | 13 |
| 3521_01methaneF2090 | -239.900347 | 12 | -239.900347 | 12 | -239.900347 | 12 |
| 3522_01methaneF2095 | -239.900326 | 12 | -239.900326 | 12 | -239.900326 | 12 |
| 3523_01methaneF2100 | -239.900238 | 12 | -239.900238 | 12 | -239.900238 | 12 |
| 3524_01methaneF2105 | -239.900130 | 12 | -239.900130 | 12 | -239.900130 | 12 |
| 3525_01methaneF2110 | -239.900025 | 12 | -239.900025 | 12 | -239.900025 | 12 |
| 3526_01methaneF2125 | -239.899782 | 12 | -239.899782 | 12 | -239.899782 | 12 |
| 3527_01methaneF2150 | -239.899606 | 12 | -239.899606 | 12 | -239.899606 | 12 |
| 3528_01methaneF2200 | -239.899553 | 13 | -239.899553 | 12 | -239.899553 | 12 |
| 3529_02methaneCl2080 | -960.505376 | 11 | -960.505376 | 11 | -960.505376 | 11 |
| 3530_02methaneCl2085 | -960.507956 | 11 | -960.507956 | 11 | -960.507956 | 11 |
| 3531_02methaneCl2090 | -960.509106 | 11 | -960.509106 | 11 | -960.509106 | 11 |
| 3532_02methaneCl2095 | -960.509554 | 11 | -960.509554 | 11 | -960.509554 | 11 |
| 3533_02methaneCl2100 | -960.509667 | 11 | -960.509667 | 11 | -960.509667 | 11 |
| 3534_02methaneCl2105 | -960.509632 | 11 | -960.509632 | 11 | -960.509632 | 11 |
| 3535_02methaneCl2110 | -960.509535 | 11 | -960.509535 | 11 | -960.509536 | 11 |
| 3536_02methaneCl2125 | -960.509211 | 11 | -960.509211 | 11 | -960.509211 | 11 |
| 3537_02methaneCl2150 | -960.508913 | 11 | -960.508913 | 11 | -960.508913 | 11 |
| 3538_02methaneCl2200 | -960.508803 | 12 | -960.508803 | 11 | -960.508803 | 11 |
| 3539_03methaneBr2080 | -5188.112658 | 11 | -5188.112658 | 11 | -5188.112658 | 11 |
| 3540_03methaneBr2085 | -5188.115864 | 11 | -5188.115864 | 11 | -5188.115864 | 11 |
| 3541_03methaneBr2090 | -5188.117303 | 11 | -5188.117303 | 11 | -5188.117303 | 11 |
| 3542_03methaneBr2095 | -5188.117868 | 11 | -5188.117868 | 11 | -5188.117868 | 11 |
| 3543_03methaneBr2100 | -5188.118012 | 11 | -5188.118012 | 11 | -5188.118012 | 11 |
| 3544_03methaneBr2105 | -5188.117967 | 11 | -5188.117967 | 11 | -5188.117967 | 11 |
| 3545_03methaneBr2110 | -5188.117853 | 11 | -5188.117853 | 11 | -5188.117853 | 11 |
| 3546_03methaneBr2125 | -5188.117463 | 11 | -5188.117463 | 11 | -5188.117463 | 11 |
| 3547_03methaneBr2150 | -5188.117094 | 11 | -5188.117094 | 11 | -5188.117094 | 11 |
| 3548_03methaneBr2200 | -5188.116947 | 11 | -5188.116947 | 11 | -5188.116947 | 11 |
| 3549_04methaneI2080 | -13880.600642 | 11 | -13880.600642 | 11 | -13880.600644 | 11 |
| 3550_04methaneI2085 | -13880.604600 | 11 | -13880.604600 | 11 | -13880.604602 | 11 |
| 3551_04methaneI2090 | -13880.606083 | 11 | -13880.606083 | 11 | -13880.606085 | 11 |
| 3552_04methaneI2095 | -13880.606782 | 11 | -13880.606782 | 11 | -13880.606784 | 11 |
| 3553_04methaneI2100 | -13880.607012 | 11 | -13880.607012 | 11 | -13880.607014 | 11 |
| 3554_04methaneI2105 | -13880.607012 | 11 | -13880.607012 | 11 | -13880.607014 | 11 |
| 3555_04methaneI2110 | -13880.606917 | 11 | -13880.606917 | 11 | -13880.606919 | 11 |
| 3556_04methaneI2125 | -13880.606537 | 11 | -13880.606537 | 11 | -13880.606539 | 11 |
| 3557_04methaneI2150 | -13880.606152 | 11 | -13880.606152 | 11 | -13880.606154 | 11 |
| 3558_04methaneI2200 | -13880.606007 | 11 | -13880.606007 | 11 | -13880.606009 | 11 |
| 3559_05fluoromethanemethane080 | -180.119058 | 10 | -180.119058 | 10 | -180.119058 | 10 |
| 3560_05fluoromethanemethane085 | -180.121292 | 10 | -180.121292 | 10 | -180.121292 | 10 |
| 3561_05fluoromethanemethane090 | -180.122365 | 10 | -180.122365 | 10 | -180.122365 | 10 |
| 3562_05fluoromethanemethane095 | -180.122859 | 10 | -180.122859 | 10 | -180.122859 | 10 |
| 3563_05fluoromethanemethane100 | -180.123064 | 10 | -180.123064 | 10 | -180.123064 | 10 |
| 3564_05fluoromethanemethane105 | -180.123125 | 10 | -180.123125 | 10 | -180.123125 | 10 |
| 3565_05fluoromethanemethane110 | -180.123114 | 10 | -180.123114 | 10 | -180.123114 | 10 |
| 3566_05fluoromethanemethane125 | -180.122960 | 10 | -180.122960 | 10 | -180.122960 | 10 |
| 3567_05fluoromethanemethane150 | -180.122776 | 10 | -180.122776 | 10 | -180.122776 | 10 |
| 3568_05fluoromethanemethane200 | -180.122703 | 11 | -180.122703 | 10 | -180.122703 | 10 |
| 3569_06chloromethanemethane080 | -540.366250 | 10 | -540.366250 | 10 | -540.366251 | 10 |
| 3570_06chloromethanemethane085 | -540.369884 | 10 | -540.369884 | 10 | -540.369885 | 10 |
| 3571_06chloromethanemethane090 | -540.371575 | 10 | -540.371575 | 10 | -540.371575 | 10 |
| 3572_06chloromethanemethane095 | -540.372352 | 10 | -540.372352 | 10 | -540.372353 | 10 |
| 3573_06chloromethanemethane100 | -540.372691 | 10 | -540.372691 | 10 | -540.372692 | 10 |
| 3574_06chloromethanemethane105 | -540.372814 | 10 | -540.372814 | 10 | -540.372815 | 10 |
| 3575_06chloromethanemethane110 | -540.372830 | 10 | -540.372830 | 10 | -540.372830 | 10 |
| 3576_06chloromethanemethane125 | -540.372676 | 10 | -540.372676 | 10 | -540.372677 | 10 |
| 3577_06chloromethanemethane150 | -540.372454 | 10 | -540.372454 | 10 | -540.372455 | 10 |
| 3578_06chloromethanemethane200 | -540.372355 | 10 | -540.372355 | 10 | -540.372356 | 10 |
| 3579_07trifluoromethanemethane080 | -378.545249 | 9 | -378.545250 | 10 | -378.545250 | 10 |
| 3580_07trifluoromethanemethane085 | -378.547102 | 9 | -378.547102 | 10 | -378.547102 | 10 |
| 3581_07trifluoromethanemethane090 | -378.547993 | 9 | -378.547994 | 10 | -378.547994 | 10 |
| 3582_07trifluoromethanemethane095 | -378.548393 | 9 | -378.548394 | 10 | -378.548394 | 10 |
| 3583_07trifluoromethanemethane100 | -378.548545 | 9 | -378.548546 | 10 | -378.548546 | 10 |
| 3584_07trifluoromethanemethane105 | -378.548575 | 9 | -378.548576 | 10 | -378.548576 | 10 |
| 3585_07trifluoromethanemethane110 | -378.548549 | 9 | -378.548550 | 10 | -378.548551 | 10 |
| 3586_07trifluoromethanemethane125 | -378.548404 | 9 | -378.548405 | 10 | -378.548405 | 10 |
| 3587_07trifluoromethanemethane150 | -378.548279 | 11 | -378.548279 | 10 | -378.548279 | 10 |
| 3588_07trifluoromethanemethane200 | -378.548244 | 9 | -378.548245 | 10 | -378.548245 | 10 |
| 3589_08trichloromethanemethane080 | -1459.239892 | 9 | -1459.239892 | 10 | -1459.239892 | 9 |
| 3590_08trichloromethanemethane085 | -1459.243709 | 9 | -1459.243709 | 9 | -1459.243710 | 9 |
| 3591_08trichloromethanemethane090 | -1459.245678 | 9 | -1459.245678 | 9 | -1459.245678 | 9 |
| 3592_08trichloromethanemethane095 | -1459.246671 | 9 | -1459.246671 | 9 | -1459.246672 | 9 |
| 3593_08trichloromethanemethane100 | -1459.247134 | 9 | -1459.247134 | 9 | -1459.247135 | 9 |
| 3594_08trichloromethanemethane105 | -1459.247324 | 9 | -1459.247324 | 9 | -1459.247325 | 9 |
| 3595_08trichloromethanemethane110 | -1459.247381 | 9 | -1459.247381 | 9 | -1459.247382 | 9 |
| 3596_08trichloromethanemethane125 | -1459.247254 | 9 | -1459.247254 | 9 | -1459.247255 | 9 |
| 3597_08trichloromethanemethane150 | -1459.247051 | 9 | -1459.247051 | 9 | -1459.247052 | 9 |
| 3598_08trichloromethanemethane200 | -1459.246990 | 11 | -1459.246990 | 9 | -1459.246990 | 9 |
| 3599_09fluoromethanedimer080 | -279.308217 | 9 | -279.308217 | 10 | -279.308218 | 10 |
| 3600_09fluoromethanedimer085 | -279.311141 | 9 | -279.311141 | 10 | -279.311141 | 10 |
| 3601_09fluoromethanedimer090 | -279.312534 | 9 | -279.312534 | 9 | -279.312535 | 9 |
| 3602_09fluoromethanedimer095 | -279.313137 | 9 | -279.313137 | 9 | -279.313138 | 9 |
| 3603_09fluoromethanedimer100 | -279.313337 | 9 | -279.313337 | 9 | -279.313337 | 9 |
| 3604_09fluoromethanedimer105 | -279.313340 | 9 | -279.313340 | 9 | -279.313340 | 9 |
| 3605_09fluoromethanedimer110 | -279.313253 | 9 | -279.313253 | 9 | -279.313253 | 9 |
| 3606_09fluoromethanedimer125 | -279.312861 | 9 | -279.312861 | 9 | -279.312861 | 9 |
| 3607_09fluoromethanedimer150 | -279.312390 | 9 | -279.312390 | 9 | -279.312390 | 9 |
| 3608_09fluoromethanedimer200 | -279.312035 | 9 | -279.312035 | 9 | -279.312035 | 9 |
| 3609_10chloromethanedimer080 | -999.806689 | 9 | -999.806689 | 9 | -999.806690 | 9 |
| 3610_10chloromethanedimer085 | -999.809606 | 9 | -999.809606 | 9 | -999.809607 | 9 |
| 3611_10chloromethanedimer090 | -999.811040 | 9 | -999.811040 | 9 | -999.811041 | 9 |
| 3612_10chloromethanedimer095 | -999.811703 | 9 | -999.811703 | 9 | -999.811704 | 9 |
| 3613_10chloromethanedimer100 | -999.811968 | 9 | -999.811968 | 9 | -999.811969 | 9 |
| 3614_10chloromethanedimer105 | -999.812035 | 9 | -999.812035 | 9 | -999.812036 | 9 |
| 3615_10chloromethanedimer110 | -999.812002 | 9 | -999.812002 | 9 | -999.812004 | 9 |
| 3616_10chloromethanedimer125 | -999.811744 | 9 | -999.811744 | 9 | -999.811745 | 9 |
| 3617_10chloromethanedimer150 | -999.811422 | 9 | -999.811422 | 9 | -999.811423 | 9 |
| 3618_10chloromethanedimer200 | -999.811204 | 9 | -999.811204 | 9 | -999.811205 | 9 |
| 3619_11F3benben080 | -761.638245 | 11 | -761.638245 | 11 | -761.638245 | 11 |
| 3620_11F3benben085 | -761.651448 | 11 | -761.651448 | 11 | -761.651448 | 11 |
| 3621_11F3benben090 | -761.659312 | 11 | -761.659312 | 11 | -761.659312 | 11 |
| 3622_11F3benben095 | -761.663888 | 11 | -761.663888 | 11 | -761.663889 | 11 |
| 3623_11F3benben100 | -761.666489 | 11 | -761.666489 | 11 | -761.666490 | 11 |
| 3624_11F3benben105 | -761.667916 | 11 | -761.667916 | 11 | -761.667917 | 11 |
| 3625_11F3benben110 | -761.668662 | 11 | -761.668662 | 11 | -761.668663 | 11 |
| 3626_11F3benben125 | -761.669150 | 11 | -761.669150 | 11 | -761.669151 | 11 |
| 3627_11F3benben150 | -761.668672 | 11 | -761.668672 | 11 | -761.668673 | 11 |
| 3628_11F3benben200 | -761.668276 | 11 | -761.668276 | 11 | -761.668277 | 11 |
| 3629_12F6benben080 | -1059.187456 | 11 | -1059.187456 | 11 | -1059.187457 | 11 |
| 3630_12F6benben085 | -1059.206063 | 11 | -1059.206063 | 11 | -1059.206065 | 11 |
| 3631_12F6benben090 | -1059.216616 | 10 | -1059.216616 | 11 | -1059.216618 | 11 |
| 3632_12F6benben095 | -1059.222436 | 10 | -1059.222436 | 11 | -1059.222439 | 11 |
| 3633_12F6benben100 | -1059.225521 | 10 | -1059.225521 | 11 | -1059.225524 | 11 |
| 3634_12F6benben105 | -1059.227061 | 10 | -1059.227061 | 11 | -1059.227063 | 11 |
| 3635_12F6benben110 | -1059.227749 | 10 | -1059.227750 | 11 | -1059.227751 | 11 |
| 3636_12F6benben125 | -1059.227820 | 10 | -1059.227820 | 11 | -1059.227822 | 11 |
| 3637_12F6benben150 | -1059.226826 | 10 | -1059.226826 | 11 | -1059.226826 | 11 |
| 3638_12F6benben200 | -1059.226073 | 10 | -1059.226073 | 11 | -1059.226073 | 10 |
| 3639_13chloromethanefmdh080 | -614.324523 | 14 | -614.324523 | 14 | -614.324524 | 15 |
| 3640_13chloromethanefmdh085 | -614.329115 | 14 | -614.329115 | 15 | -614.329115 | 15 |
| 3641_13chloromethanefmdh090 | -614.330986 | 13 | -614.330986 | 13 | -614.330986 | 13 |
| 3642_13chloromethanefmdh095 | -614.331686 | 13 | -614.331686 | 13 | -614.331687 | 13 |
| 3643_13chloromethanefmdh100 | -614.331883 | 13 | -614.331883 | 15 | -614.331884 | 15 |
| 3644_13chloromethanefmdh105 | -614.331864 | 15 | -614.331864 | 15 | -614.331864 | 15 |
| 3645_13chloromethanefmdh110 | -614.331757 | 15 | -614.331757 | 15 | -614.331758 | 15 |
| 3646_13chloromethanefmdh125 | -614.331390 | 15 | -614.331390 | 15 | -614.331391 | 15 |
| 3647_13chloromethanefmdh150 | -614.331056 | 15 | -614.331056 | 15 | -614.331057 | 15 |
| 3648_13chloromethanefmdh200 | -614.330932 | 15 | -614.330932 | 15 | -614.330932 | 15 |
| 3649_14bromomethanefmdh080 | -2728.116022 | 14 | -2728.116022 | 15 | -2728.116022 | 15 |
| 3650_14bromomethanefmdh085 | -2728.120691 | 14 | -2728.120692 | 15 | -2728.120692 | 15 |
| 3651_14bromomethanefmdh090 | -2728.123051 | 14 | -2728.123051 | 15 | -2728.123051 | 15 |
| 3652_14bromomethanefmdh095 | -2728.124255 | 14 | -2728.124255 | 13 | -2728.124255 | 13 |
| 3653_14bromomethanefmdh100 | -2728.124576 | 13 | -2728.124576 | 13 | -2728.124577 | 13 |
| 3654_14bromomethanefmdh105 | -2728.124502 | 13 | -2728.124502 | 13 | -2728.124502 | 13 |
| 3655_14bromomethanefmdh110 | -2728.124297 | 13 | -2728.124298 | 15 | -2728.124298 | 15 |
| 3656_14bromomethanefmdh125 | -2728.123683 | 15 | -2728.123683 | 15 | -2728.123683 | 15 |
| 3657_14bromomethanefmdh150 | -2728.123179 | 15 | -2728.123179 | 15 | -2728.123179 | 15 |
| 3658_14bromomethanefmdh200 | -2728.123006 | 15 | -2728.123006 | 15 | -2728.123006 | 15 |
| 3659_15iodomethanefmdh080 | -7074.350513 | 14 | -7074.350513 | 14 | -7074.350513 | 14 |
| 3660_15iodomethanefmdh085 | -7074.355277 | 14 | -7074.355277 | 15 | -7074.355277 | 15 |
| 3661_15iodomethanefmdh090 | -7074.357568 | 14 | -7074.357568 | 15 | -7074.357568 | 15 |
| 3662_15iodomethanefmdh095 | -7074.358510 | 15 | -7074.358510 | 15 | -7074.358510 | 15 |
| 3663_15iodomethanefmdh100 | -7074.358750 | 15 | -7074.358750 | 13 | -7074.358750 | 15 |
| 3664_15iodomethanefmdh105 | -7074.358656 | 15 | -7074.358656 | 13 | -7074.358656 | 13 |
| 3665_15iodomethanefmdh110 | -7074.358411 | 15 | -7074.358411 | 15 | -7074.358411 | 15 |
| 3666_15iodomethanefmdh125 | -7074.357585 | 15 | -7074.357585 | 15 | -7074.357585 | 15 |
| 3667_15iodomethanefmdh150 | -7074.356746 | 13 | -7074.356746 | 15 | -7074.356746 | 15 |
| 3668_15iodomethanefmdh200 | -7074.356420 | 15 | -7074.356420 | 15 | -7074.356420 | 15 |
| 3669_16F3chloromethanefmdh080 | -911.942167 | 15 | -911.942167 | 15 | -911.942168 | 15 |
| 3670_16F3chloromethanefmdh085 | -911.945554 | 15 | -911.945554 | 15 | -911.945554 | 15 |
| 3671_16F3chloromethanefmdh090 | -911.947163 | 15 | -911.947163 | 15 | -911.947163 | 15 |
| 3672_16F3chloromethanefmdh095 | -911.947807 | 15 | -911.947807 | 15 | -911.947807 | 15 |
| 3673_16F3chloromethanefmdh100 | -911.947941 | 15 | -911.947941 | 15 | -911.947942 | 15 |
| 3674_16F3chloromethanefmdh105 | -911.947835 | 15 | -911.947835 | 15 | -911.947836 | 15 |
| 3675_16F3chloromethanefmdh110 | -911.947627 | 15 | -911.947628 | 15 | -911.947628 | 15 |
| 3676_16F3chloromethanefmdh125 | -911.946925 | 15 | -911.946925 | 15 | -911.946925 | 15 |
| 3677_16F3chloromethanefmdh150 | -911.946178 | 13 | -911.946178 | 15 | -911.946179 | 15 |
| 3678_16F3chloromethanefmdh200 | -911.945798 | 16 | -911.945799 | 16 | -911.945799 | 16 |
| 3679_17F3bromomethanefmdh080 | -3025.730043 | 14 | -3025.730043 | 15 | -3025.730043 | 15 |
| 3680_17F3bromomethanefmdh085 | -3025.734481 | 15 | -3025.734481 | 15 | -3025.734481 | 15 |
| 3681_17F3bromomethanefmdh090 | -3025.736581 | 15 | -3025.736581 | 15 | -3025.736581 | 15 |
| 3682_17F3bromomethanefmdh095 | -3025.737386 | 15 | -3025.737386 | 15 | -3025.737386 | 15 |
| 3683_17F3bromomethanefmdh100 | -3025.737517 | 15 | -3025.737517 | 15 | -3025.737517 | 15 |
| 3684_17F3bromomethanefmdh105 | -3025.737327 | 15 | -3025.737327 | 15 | -3025.737327 | 15 |
| 3685_17F3bromomethanefmdh110 | -3025.737001 | 15 | -3025.737001 | 15 | -3025.737001 | 15 |
| 3686_17F3bromomethanefmdh125 | -3025.735975 | 15 | -3025.735975 | 15 | -3025.735975 | 15 |
| 3687_17F3bromomethanefmdh150 | -3025.734939 | 15 | -3025.734939 | 15 | -3025.734939 | 15 |
| 3688_17F3bromomethanefmdh200 | -3025.734342 | 16 | -3025.734342 | 16 | -3025.734342 | 16 |
| 3689_18F3iodomethanefmdh080 | -7371.958324 | 14 | -7371.958324 | 14 | -7371.958325 | 14 |
| 3690_18F3iodomethanefmdh085 | -7371.963907 | 14 | -7371.963907 | 14 | -7371.963908 | 14 |
| 3691_18F3iodomethanefmdh090 | -7371.966596 | 15 | -7371.966596 | 15 | -7371.966597 | 14 |
| 3692_18F3iodomethanefmdh095 | -7371.967637 | 15 | -7371.967637 | 15 | -7371.967637 | 14 |
| 3693_18F3iodomethanefmdh100 | -7371.967801 | 15 | -7371.967801 | 15 | -7371.967801 | 14 |
| 3694_18F3iodomethanefmdh105 | -7371.967527 | 15 | -7371.967527 | 14 | -7371.967528 | 14 |
| 3695_18F3iodomethanefmdh110 | -7371.967079 | 15 | -7371.967078 | 14 | -7371.967079 | 14 |
| 3696_18F3iodomethanefmdh125 | -7371.965687 | 15 | -7371.965687 | 14 | -7371.965688 | 14 |
| 3697_18F3iodomethanefmdh150 | -7371.964306 | 15 | -7371.964306 | 14 | -7371.964307 | 14 |
| 3698_18F3iodomethanefmdh200 | -7371.963491 | 15 | -7371.963491 | 15 | -7371.963492 | 15 |
| 3699_19benClacetone080 | -884.470076 | 10 | -884.470077 | 12 | -884.470077 | 12 |
| 3700_19benClacetone085 | -884.472690 | 10 | -884.472691 | 12 | -884.472691 | 12 |
| 3701_19benClacetone090 | -884.474029 | 10 | -884.474029 | 12 | -884.474030 | 12 |
| 3702_19benClacetone095 | -884.474664 | 10 | -884.474665 | 12 | -884.474665 | 12 |
| 3703_19benClacetone100 | -884.474911 | 10 | -884.474911 | 12 | -884.474912 | 12 |
| 3704_19benClacetone105 | -884.474961 | 10 | -884.474961 | 12 | -884.474962 | 12 |
| 3705_19benClacetone110 | -884.474913 | 10 | -884.474913 | 12 | -884.474914 | 12 |
| 3706_19benClacetone125 | -884.474556 | 10 | -884.474556 | 12 | -884.474557 | 12 |
| 3707_19benClacetone150 | -884.474159 | 10 | -884.474160 | 12 | -884.474160 | 12 |
| 3708_19benClacetone200 | -884.474082 | 12 | -884.474082 | 12 | -884.474082 | 12 |
| 3709_20benBracetone080 | -2998.258433 | 10 | -2998.258433 | 12 | -2998.258433 | 12 |
| 3710_20benBracetone085 | -2998.262409 | 10 | -2998.262409 | 12 | -2998.262410 | 12 |
| 3711_20benBracetone090 | -2998.264446 | 10 | -2998.264446 | 12 | -2998.264446 | 12 |
| 3712_20benBracetone095 | -2998.265379 | 10 | -2998.265380 | 12 | -2998.265380 | 12 |
| 3713_20benBracetone100 | -2998.265696 | 10 | -2998.265697 | 12 | -2998.265697 | 12 |
| 3714_20benBracetone105 | -2998.265706 | 10 | -2998.265706 | 12 | -2998.265706 | 12 |
| 3715_20benBracetone110 | -2998.265574 | 10 | -2998.265575 | 12 | -2998.265575 | 12 |
| 3716_20benBracetone125 | -2998.264963 | 10 | -2998.264963 | 12 | -2998.264964 | 12 |
| 3717_20benBracetone150 | -2998.264228 | 10 | -2998.264229 | 12 | -2998.264229 | 12 |
| 3718_20benBracetone200 | -2998.263877 | 12 | -2998.263877 | 12 | -2998.263878 | 12 |
| 3719_21benIacetone080 | -7344.489146 | 12 | -7344.489146 | 12 | -7344.489147 | 12 |
| 3720_21benIacetone085 | -7344.494026 | 12 | -7344.494026 | 12 | -7344.494027 | 12 |
| 3721_21benIacetone090 | -7344.496473 | 12 | -7344.496473 | 12 | -7344.496473 | 12 |
| 3722_21benIacetone095 | -7344.497532 | 12 | -7344.497532 | 12 | -7344.497532 | 12 |
| 3723_21benIacetone100 | -7344.497832 | 12 | -7344.497832 | 12 | -7344.497833 | 12 |
| 3724_21benIacetone105 | -7344.497740 | 12 | -7344.497740 | 12 | -7344.497740 | 12 |
| 3725_21benIacetone110 | -7344.497485 | 12 | -7344.497485 | 12 | -7344.497485 | 12 |
| 3726_21benIacetone125 | -7344.496477 | 12 | -7344.496477 | 12 | -7344.496478 | 12 |
| 3727_21benIacetone150 | -7344.495401 | 12 | -7344.495401 | 12 | -7344.495402 | 12 |
| 3728_21benIacetone200 | -7344.494812 | 12 | -7344.494812 | 12 | -7344.494812 | 12 |
| 3729_22benClNm3080 | -865.775977 | 14 | -865.775977 | 14 | -865.775978 | 14 |
| 3730_22benClNm3085 | -865.779583 | 14 | -865.779582 | 14 | -865.779583 | 14 |
| 3731_22benClNm3090 | -865.781423 | 14 | -865.781422 | 14 | -865.781423 | 14 |
| 3732_22benClNm3095 | -865.782258 | 14 | -865.782258 | 14 | -865.782258 | 14 |
| 3733_22benClNm3100 | -865.782545 | 14 | -865.782546 | 14 | ||
| 3734_22benClNm3105 | -865.782545 | 14 | -865.782545 | 14 | -865.782546 | 14 |
| 3735_22benClNm3110 | -865.782413 | 14 | -865.782413 | 14 | -865.782414 | 14 |
| 3736_22benClNm3125 | -865.781850 | 14 | -865.781850 | 14 | -865.781850 | 14 |
| 3737_22benClNm3150 | -865.781261 | 14 | -865.781262 | 14 | ||
| 3738_22benClNm3200 | -865.781025 | 14 | -865.781025 | 14 | -865.781025 | 14 |
| 3739_23benBrNm3080 | -2979.562684 | 13 | -2979.562684 | 13 | -2979.562684 | 13 |
| 3740_23benBrNm3085 | -2979.568785 | 13 | -2979.568785 | 13 | -2979.568785 | 13 |
| 3741_23benBrNm3090 | -2979.571990 | 13 | -2979.571990 | 13 | -2979.571990 | 13 |
| 3742_23benBrNm3095 | -2979.573445 | 13 | -2979.573445 | 13 | -2979.573445 | 13 |
| 3743_23benBrNm3100 | -2979.573927 | 13 | -2979.573926 | 13 | -2979.573927 | 13 |
| 3744_23benBrNm3105 | -2979.573902 | 13 | -2979.573903 | 13 | -2979.573903 | 13 |
| 3745_23benBrNm3110 | -2979.573622 | 13 | -2979.573622 | 13 | -2979.573622 | 13 |
| 3746_23benBrNm3125 | -2979.572479 | 13 | -2979.572479 | 13 | -2979.572479 | 13 |
| 3747_23benBrNm3150 | -2979.571255 | 13 | -2979.571255 | 13 | -2979.571255 | 13 |
| 3748_23benBrNm3200 | -2979.570625 | 13 | -2979.570625 | 13 | -2979.570625 | 13 |
| 3749_24benINm3080 | -7325.790157 | 12 | -7325.790157 | 13 | -7325.790158 | 13 |
| 3750_24benINm3085 | -7325.799624 | 13 | -7325.799624 | 14 | -7325.799625 | 14 |
| 3751_24benINm3090 | -7325.804441 | 13 | -7325.804441 | 13 | -7325.804442 | 14 |
| 3752_24benINm3095 | -7325.806545 | 13 | -7325.806545 | 14 | -7325.806546 | 14 |
| 3753_24benINm3100 | -7325.807571 | 13 | -7325.807571 | 13 | -7325.807572 | 14 |
| 3754_24benINm3105 | -7325.807494 | 13 | -7325.807494 | 13 | -7325.807495 | 14 |
| 3755_24benINm3110 | -7325.807025 | 13 | -7325.807025 | 13 | -7325.807027 | 14 |
| 3756_24benINm3125 | -7325.805098 | 13 | -7325.805098 | 14 | -7325.805099 | 14 |
| 3757_24benINm3150 | -7325.803042 | 12 | -7325.803043 | 13 | -7325.803044 | 14 |
| 3758_24benINm3200 | -7325.801944 | 12 | -7325.801944 | 13 | -7325.801945 | 13 |
| 3759_25benBrmSH080 | -3243.759541 | 10 | -3243.759541 | 11 | -3243.759541 | 11 |
| 3760_25benBrmSH085 | -3243.771402 | 10 | -3243.771402 | 11 | -3243.771403 | 11 |
| 3761_25benBrmSH090 | -3243.775689 | 10 | -3243.775689 | 11 | -3243.775689 | 11 |
| 3762_25benBrmSH095 | -3243.777105 | 10 | -3243.777105 | 11 | -3243.777105 | 11 |
| 3763_25benBrmSH100 | -3243.777410 | 10 | -3243.777410 | 11 | -3243.777410 | 11 |
| 3764_25benBrmSH105 | -3243.777293 | 10 | -3243.777294 | 11 | -3243.777294 | 11 |
| 3765_25benBrmSH110 | -3243.777042 | 10 | -3243.777042 | 11 | -3243.777042 | 11 |
| 3766_25benBrmSH125 | -3243.776323 | 10 | -3243.776323 | 11 | -3243.776324 | 11 |
| 3767_25benBrmSH150 | -3243.775730 | 10 | -3243.775730 | 11 | -3243.775730 | 11 |
| 3768_25benBrmSH200 | -3243.775489 | 10 | -3243.775489 | 11 | -3243.775489 | 11 |
| 3769_26benImSH080 | -7589.986090 | 11 | -7589.986090 | 11 | -7589.986091 | 11 |
| 3770_26benImSH085 | -7589.998481 | 11 | -7589.998481 | 11 | -7589.998482 | 11 |
| 3771_26benImSH090 | -7590.005990 | 11 | -7590.005990 | 11 | -7590.005991 | 11 |
| 3772_26benImSH095 | -7590.008387 | 11 | -7590.008387 | 11 | -7590.008388 | 11 |
| 3773_26benImSH100 | -7590.008838 | 11 | -7590.008839 | 11 | -7590.008840 | 11 |
| 3774_26benImSH105 | -7590.008602 | 11 | -7590.008602 | 11 | -7590.008603 | 11 |
| 3775_26benImSH110 | -7590.008169 | 11 | -7590.008169 | 11 | -7590.008170 | 11 |
| 3776_26benImSH125 | -7590.007023 | 11 | -7590.007023 | 11 | -7590.007024 | 11 |
| 3777_26benImSH150 | -7590.006171 | 11 | -7590.006171 | 11 | -7590.006172 | 11 |
| 3778_26benImSH200 | -7590.005840 | 11 | -7590.005840 | 11 | -7590.005841 | 11 |
| 3779_27CH3Brben080 | -2845.716895 | 13 | -2845.716895 | 13 | -2845.716895 | 13 |
| 3780_27CH3Brben085 | -2845.723044 | 13 | -2845.723044 | 13 | -2845.723045 | 13 |
| 3781_27CH3Brben090 | -2845.726431 | 13 | -2845.726431 | 13 | -2845.726431 | 13 |
| 3782_27CH3Brben095 | -2845.728251 | 13 | -2845.728250 | 13 | -2845.728251 | 13 |
| 3783_27CH3Brben100 | -2845.729181 | 13 | -2845.729181 | 13 | -2845.729182 | 13 |
| 3784_27CH3Brben105 | -2845.729615 | 13 | -2845.729615 | 13 | -2845.729615 | 13 |
| 3785_27CH3Brben110 | -2845.729784 | 13 | -2845.729784 | 13 | -2845.729785 | 13 |
| 3786_27CH3Brben125 | -2845.729753 | 13 | -2845.729753 | 13 | -2845.729753 | 13 |
| 3787_27CH3Brben150 | -2845.729483 | 13 | -2845.729483 | 13 | -2845.729483 | 14 |
| 3788_27CH3Brben200 | -2845.729414 | 17 | -2845.729413 | 13 | -2845.729414 | 13 |
| 3789_28CH3Iben080 | -7191.944663 | 13 | -7191.944663 | 13 | -7191.944664 | 13 |
| 3790_28CH3Iben085 | -7191.953471 | 13 | -7191.953470 | 13 | -7191.953471 | 13 |
| 3791_28CH3Iben090 | -7191.958399 | 13 | -7191.958399 | 13 | -7191.958400 | 13 |
| 3792_28CH3Iben095 | -7191.961050 | 13 | -7191.961050 | 13 | -7191.961051 | 13 |
| 3793_28CH3Iben100 | -7191.962415 | 13 | -7191.962415 | 13 | -7191.962416 | 13 |
| 3794_28CH3Iben105 | -7191.963055 | 13 | -7191.963055 | 13 | -7191.963056 | 13 |
| 3795_28CH3Iben110 | -7191.963305 | 13 | -7191.963305 | 13 | -7191.963306 | 13 |
| 3796_28CH3Iben125 | -7191.963228 | 13 | -7191.963228 | 13 | -7191.963229 | 13 |
| 3797_28CH3Iben150 | -7191.962810 | 13 | -7191.962810 | 13 | -7191.962811 | 13 |
| 3798_28CH3Iben200 | -7191.962605 | 15 | -7191.962605 | 13 | -7191.962606 | 13 |
| 3799_29CF3Brben080 | -3143.327698 | 13 | -3143.327698 | 13 | -3143.327698 | 13 |
| 3800_29CF3Brben085 | -3143.334843 | 13 | -3143.334843 | 13 | -3143.334843 | 13 |
| 3801_29CF3Brben090 | -3143.338739 | 13 | -3143.338739 | 13 | -3143.338740 | 13 |
| 3802_29CF3Brben095 | -3143.340761 | 13 | -3143.340761 | 13 | -3143.340761 | 13 |
| 3803_29CF3Brben100 | -3143.341730 | 14 | -3143.341730 | 14 | -3143.341730 | 14 |
| 3804_29CF3Brben105 | -3143.342115 | 13 | -3143.342115 | 14 | -3143.342116 | 14 |
| 3805_29CF3Brben110 | -3143.342201 | 13 | -3143.342201 | 13 | -3143.342201 | 14 |
| 3806_29CF3Brben125 | -3143.341849 | 14 | -3143.341849 | 14 | -3143.341849 | 14 |
| 3807_29CF3Brben150 | -3143.341194 | 14 | -3143.341194 | 14 | -3143.341194 | 14 |
| 3808_29CF3Brben200 | -3143.340776 | 14 | -3143.340776 | 14 | -3143.340776 | 14 |
| 3809_30CF3Iben080 | -7489.550699 | 13 | -7489.550699 | 14 | -7489.550700 | 13 |
| 3810_30CF3Iben085 | -7489.560658 | 13 | -7489.560658 | 14 | -7489.560659 | 13 |
| 3811_30CF3Iben090 | -7489.566183 | 13 | -7489.566183 | 14 | -7489.566183 | 13 |
| 3812_30CF3Iben095 | -7489.569057 | 13 | -7489.569057 | 13 | -7489.569058 | 13 |
| 3813_30CF3Iben100 | -7489.570432 | 14 | -7489.570432 | 14 | -7489.570433 | 14 |
| 3814_30CF3Iben105 | -7489.571000 | 14 | -7489.571000 | 14 | -7489.571001 | 14 |
| 3815_30CF3Iben110 | -7489.571140 | 14 | -7489.571140 | 14 | -7489.571142 | 14 |
| 3816_30CF3Iben125 | -7489.570654 | 14 | -7489.570654 | 14 | -7489.570655 | 14 |
| 3817_30CF3Iben150 | -7489.569786 | 14 | -7489.569786 | 14 | -7489.569788 | 14 |
| 3818_30CF3Iben200 | -7489.569209 | 14 | -7489.569209 | 14 | -7489.569210 | 14 |
| 3819_31trifluorometOHwat080 | -489.676284 | 13 | -489.676284 | 13 | -489.676284 | 13 |
| 3820_31trifluorometOHwat085 | -489.680194 | 13 | -489.680194 | 13 | -489.680194 | 13 |
| 3821_31trifluorometOHwat090 | -489.682326 | 13 | -489.682326 | 14 | -489.682326 | 14 |
| 3822_31trifluorometOHwat095 | -489.683267 | 13 | -489.683267 | 13 | -489.683267 | 13 |
| 3823_31trifluorometOHwat100 | -489.683424 | 13 | -489.683424 | 13 | -489.683424 | 13 |
| 3824_31trifluorometOHwat105 | -489.683088 | 13 | -489.683088 | 13 | -489.683088 | 13 |
| 3825_31trifluorometOHwat110 | -489.682449 | 13 | -489.682449 | 13 | -489.682449 | 13 |
| 3826_31trifluorometOHwat125 | -489.679846 | 13 | -489.679846 | 13 | -489.679846 | 13 |
| 3827_31trifluorometOHwat150 | -489.675896 | 13 | -489.675896 | 13 | -489.675896 | 13 |
| 3828_31trifluorometOHwat200 | -489.671760 | 14 | -489.671760 | 13 | -489.671760 | 13 |
| 3829_32trichlorometOHwat080 | -1570.364145 | 12 | -1570.364144 | 13 | -1570.364146 | 13 |
| 3830_32trichlorometOHwat085 | -1570.368128 | 12 | -1570.368128 | 13 | -1570.368129 | 13 |
| 3831_32trichlorometOHwat090 | -1570.370289 | 12 | -1570.370289 | 13 | -1570.370290 | 13 |
| 3832_32trichlorometOHwat095 | -1570.371204 | 12 | -1570.371204 | 13 | -1570.371206 | 13 |
| 3833_32trichlorometOHwat100 | -1570.371318 | 12 | -1570.371318 | 13 | -1570.371320 | 13 |
| 3834_32trichlorometOHwat105 | -1570.370904 | 13 | -1570.370903 | 13 | -1570.370905 | 13 |
| 3835_32trichlorometOHwat110 | -1570.368123 | 12 | -1570.368123 | 12 | -1570.368124 | 12 |
| 3836_32trichlorometOHwat125 | -1570.367287 | 12 | -1570.367286 | 12 | -1570.367288 | 12 |
| 3837_32trichlorometOHwat150 | -1570.362909 | 13 | -1570.362909 | 13 | -1570.362911 | 13 |
| 3838_32trichlorometOHwat200 | -1570.358355 | 13 | -1570.358355 | 13 | -1570.358356 | 13 |
| 3839_33HFmethanol080 | -216.049522 | 9 | -216.049522 | 10 | -216.049522 | 10 |
| 3840_33HFmethanol085 | -216.053170 | 9 | -216.053170 | 10 | -216.053170 | 10 |
| 3841_33HFmethanol090 | -216.055039 | 9 | -216.055039 | 9 | -216.055039 | 9 |
| 3842_33HFmethanol095 | -216.055748 | 10 | -216.055748 | 10 | -216.055748 | 10 |
| 3843_33HFmethanol100 | -216.055711 | 10 | -216.055711 | 10 | -216.055711 | 10 |
| 3844_33HFmethanol105 | -216.055214 | 10 | -216.055214 | 10 | -216.055214 | 10 |
| 3845_33HFmethanol110 | -216.054450 | 10 | -216.054450 | 10 | -216.054450 | 10 |
| 3846_33HFmethanol125 | -216.051642 | 10 | -216.051642 | 10 | -216.051642 | 10 |
| 3847_33HFmethanol150 | -216.047639 | 10 | -216.047639 | 10 | -216.047639 | 10 |
| 3848_33HFmethanol200 | -216.043626 | 10 | -216.043626 | 10 | -216.043626 | 10 |
| 3849_37HFmethylamine080 | -196.191366 | 12 | -196.191366 | 12 | -196.191367 | 12 |
| 3850_37HFmethylamine085 | -196.195820 | 12 | -196.195820 | 12 | -196.195820 | 12 |
| 3851_37HFmethylamine090 | -196.198118 | 12 | -196.198118 | 12 | -196.198118 | 12 |
| 3852_37HFmethylamine095 | -196.198954 | 12 | -196.198954 | 12 | -196.198954 | 12 |
| 3853_37HFmethylamine100 | -196.198822 | 12 | -196.198822 | 13 | -196.198822 | 13 |
| 3854_37HFmethylamine105 | -196.198059 | 12 | -196.198059 | 13 | -196.198059 | 13 |
| 3855_37HFmethylamine110 | -196.196913 | 12 | -196.196913 | 13 | -196.196913 | 13 |
| 3856_37HFmethylamine125 | -196.192589 | 12 | -196.192589 | 13 | -196.192589 | 13 |
| 3857_37HFmethylamine150 | -196.186066 | 13 | -196.186065 | 12 | -196.186066 | 12 |
| 3858_37HFmethylamine200 | -196.179220 | 10 | -196.179221 | 13 | -196.179222 | 13 |
| 3859_38HClmethylamine080 | -556.427604 | 12 | -556.427604 | 12 | -556.427604 | 12 |
| 3860_38HClmethylamine085 | -556.431417 | 12 | -556.431417 | 12 | -556.431417 | 12 |
| 3861_38HClmethylamine090 | -556.433471 | 12 | -556.433471 | 12 | -556.433471 | 12 |
| 3862_38HClmethylamine095 | -556.434320 | 12 | -556.434320 | 12 | -556.434320 | 12 |
| 3863_38HClmethylamine100 | -556.434343 | 12 | -556.434343 | 12 | -556.434343 | 12 |
| 3864_38HClmethylamine105 | -556.433812 | 12 | -556.433812 | 12 | -556.433812 | 12 |
| 3865_38HClmethylamine110 | -556.432924 | 12 | -556.432924 | 12 | -556.432925 | 12 |
| 3866_38HClmethylamine125 | -556.429347 | 13 | -556.429348 | 13 | -556.429348 | 13 |
| 3867_38HClmethylamine150 | -556.423654 | 13 | -556.423654 | 13 | -556.423654 | 13 |
| 3868_38HClmethylamine200 | -556.417521 | 13 | -556.417521 | 13 | -556.417521 | 13 |
| 3869_34HClmethanol080 | -576.286199 | 10 | -576.286199 | 9 | -576.286199 | 10 |
| 3870_34HClmethanol085 | -576.288673 | 10 | -576.288673 | 9 | -576.288674 | 10 |
| 3871_34HClmethanol090 | -576.289966 | 10 | -576.289966 | 9 | -576.289967 | 10 |
| 3872_34HClmethanol095 | -576.290479 | 10 | -576.290479 | 10 | -576.290479 | 10 |
| 3873_34HClmethanol100 | -576.290490 | 10 | -576.290490 | 10 | -576.290490 | 10 |
| 3874_34HClmethanol105 | -576.290183 | 10 | -576.290183 | 10 | -576.290184 | 10 |
| 3875_34HClmethanol110 | -576.289695 | 10 | -576.289695 | 10 | -576.289695 | 10 |
| 3876_34HClmethanol125 | -576.287860 | 10 | -576.287860 | 10 | -576.287861 | 10 |
| 3877_34HClmethanol150 | -576.285224 | 10 | -576.285224 | 10 | -576.285225 | 10 |
| 3878_34HClmethanol200 | -576.282583 | 10 | -576.282583 | 10 | -576.282583 | 10 |
| 3879_35HBrmethanol080 | -2690.074242 | 10 | -2690.074242 | 10 | -2690.074242 | 10 |
| 3880_35HBrmethanol085 | -2690.076277 | 10 | -2690.076277 | 10 | -2690.076277 | 10 |
| 3881_35HBrmethanol090 | -2690.077334 | 10 | -2690.077334 | 10 | -2690.077334 | 10 |
| 3882_35HBrmethanol095 | -2690.077741 | 10 | -2690.077741 | 10 | -2690.077742 | 10 |
| 3883_35HBrmethanol100 | -2690.077728 | 10 | -2690.077728 | 10 | -2690.077728 | 10 |
| 3884_35HBrmethanol105 | -2690.077458 | 10 | -2690.077458 | 10 | -2690.077458 | 10 |
| 3885_35HBrmethanol110 | -2690.077030 | 10 | -2690.077030 | 10 | -2690.077030 | 10 |
| 3886_35HBrmethanol125 | -2690.075453 | 10 | -2690.075453 | 10 | -2690.075453 | 10 |
| 3887_35HBrmethanol150 | -2690.073202 | 10 | -2690.073202 | 10 | -2690.073202 | 10 |
| 3888_35HBrmethanol200 | -2690.070956 | 10 | -2690.070956 | 10 | -2690.070956 | 10 |
| 3889_36HImethanol080 | -7036.301734 | 10 | -7036.301734 | 9 | -7036.301735 | 9 |
| 3890_36HImethanol085 | -7036.303325 | 11 | -7036.303325 | 9 | -7036.303326 | 9 |
| 3891_36HImethanol090 | -7036.304176 | 11 | -7036.304176 | 10 | -7036.304177 | 9 |
| 3892_36HImethanol095 | -7036.304515 | 11 | -7036.304515 | 10 | -7036.304516 | 9 |
| 3893_36HImethanol100 | -7036.304527 | 11 | -7036.304527 | 10 | -7036.304528 | 9 |
| 3894_36HImethanol105 | -7036.304337 | 11 | -7036.304337 | 10 | -7036.304338 | 9 |
| 3895_36HImethanol110 | -7036.304032 | 11 | -7036.304032 | 10 | -7036.304032 | 9 |
| 3896_36HImethanol125 | -7036.302873 | 11 | -7036.302873 | 10 | -7036.302874 | 9 |
| 3897_36HImethanol150 | -7036.301199 | 11 | -7036.301199 | 9 | -7036.301200 | 9 |
| 3898_36HImethanol200 | -7036.299545 | 11 | -7036.299545 | 9 | -7036.299546 | 9 |
| 3899_39methanolfluoromethane080 | -255.296206 | 12 | -255.296206 | 14 | -255.296206 | 14 |
| 3900_39methanolfluoromethane085 | -255.298477 | 12 | -255.298478 | 13 | -255.298478 | 13 |
| 3901_39methanolfluoromethane090 | -255.299691 | 12 | -255.299691 | 12 | -255.299691 | 12 |
| 3902_39methanolfluoromethane095 | -255.300243 | 12 | -255.300243 | 12 | -255.300243 | 12 |
| 3903_39methanolfluoromethane100 | -255.300382 | 12 | -255.300382 | 13 | -255.300382 | 13 |
| 3904_39methanolfluoromethane105 | -255.300278 | 12 | -255.300278 | 13 | -255.300278 | 13 |
| 3905_39methanolfluoromethane110 | -255.300036 | 12 | -255.300036 | 13 | -255.300036 | 13 |
| 3906_39methanolfluoromethane125 | -255.299051 | 12 | -255.299051 | 13 | -255.299051 | 13 |
| 3907_39methanolfluoromethane150 | -255.297647 | 12 | -255.297647 | 13 | -255.297647 | 13 |
| 3908_39methanolfluoromethane200 | -255.296357 | 13 | -255.296357 | 13 | -255.296357 | 13 |
| 3909_40methanolchloromethane080 | -615.543503 | 12 | -615.543503 | 12 | -615.543503 | 12 |
| 3910_40methanolchloromethane085 | -615.546847 | 12 | -615.546847 | 12 | -615.546847 | 12 |
| 3911_40methanolchloromethane090 | -615.548624 | 12 | -615.548624 | 12 | -615.548624 | 12 |
| 3912_40methanolchloromethane095 | -615.549436 | 12 | -615.549436 | 12 | -615.549436 | 12 |
| 3913_40methanolchloromethane100 | -615.549674 | 12 | -615.549674 | 12 | -615.549675 | 12 |
| 3914_40methanolchloromethane105 | -615.549581 | 12 | -615.549581 | 12 | -615.549581 | 12 |
| 3915_40methanolchloromethane110 | -615.549318 | 12 | -615.549318 | 12 | -615.549318 | 12 |
| 3916_40methanolchloromethane125 | -615.548234 | 13 | -615.548234 | 13 | -615.548235 | 13 |
| 3917_40methanolchloromethane150 | -615.546549 | 13 | -615.546549 | 13 | -615.546550 | 13 |
| 3918_40methanolchloromethane200 | -615.545535 | 13 | -615.545535 | 13 | -615.545535 | 13 |
| 3981_01water2Cs | -152.782376 | 10 | -152.782376 | 10 | -152.782376 | 10 |
| 3982_02water3UUD | -229.186918 | 12 | -229.186918 | 13 | -229.186918 | 13 |
| 3983_03water3UUU | -229.185390 | 11 | -229.185390 | 11 | -229.185390 | 11 |
| 3984_04water4S4 | -305.594858 | 10 | -305.594858 | 10 | -305.594858 | 10 |
| 3985_05water4Ci | -305.593401 | 10 | -305.593401 | 10 | -305.593401 | 10 |
| 3986_06water4Py | -305.586579 | 10 | -305.586579 | 10 | -305.586579 | 10 |
| 3987_07water5CYC | -381.996917 | 12 | -381.996917 | 12 | -381.996917 | 12 |
| 3988_08water5CAA | -381.992981 | 12 | -381.992981 | 12 | -381.992981 | 12 |
| 3989_09water5CAB | -381.991510 | 12 | -381.991510 | 12 | -381.991510 | 12 |
| 3990_10water5CAC | -381.991069 | 12 | -381.991069 | 12 | -381.991069 | 12 |
| 3991_11water5FRA | -381.990375 | 12 | -381.990375 | 12 | -381.990375 | 12 |
| 3992_12water5FRB | -381.990657 | 12 | -381.990657 | 12 | -381.990657 | 12 |
| 3993_13water5FRC | -381.989616 | 12 | -381.989616 | 12 | -381.989616 | 12 |
| 3994_14water6BAG | -458.397266 | 10 | -458.397266 | 11 | -458.397266 | 11 |
| 3995_15water6BK1 | -458.397636 | 10 | -458.397636 | 11 | -458.397637 | 11 |
| 3996_16water6BK2 | -458.398943 | 11 | -458.398943 | 11 | -458.398943 | 11 |
| 3997_17water6CA | -458.398582 | 10 | -458.398582 | 11 | -458.398582 | 11 |
| 3998_18water6CB1 | -458.398087 | 10 | -458.398087 | 10 | -458.398087 | 10 |
| 3999_19water6CB2 | -458.397072 | 11 | -458.397072 | 11 | -458.397072 | 11 |
| 4000_20water6CC | -458.396289 | 10 | -458.396289 | 11 | -458.396290 | 11 |
| 4001_21water6PR | -458.396657 | 10 | -458.396657 | 10 | -458.396657 | 10 |
| 4002_22water7PR3 | -534.803620 | 12 | -534.803620 | 12 | -534.803620 | 12 |
| 4003_23water7BI2 | -534.803341 | 12 | -534.803341 | 12 | -534.803341 | 12 |
| 4004_24water7BI1 | -534.802828 | 12 | -534.802828 | 12 | -534.802828 | 12 |
| 4005_25water7PR1 | -534.801912 | 12 | -534.801912 | 12 | -534.801912 | 12 |
| 4006_26water7CH3 | -534.800648 | 12 | -534.800648 | 12 | -534.800648 | 12 |
| 4007_27water7CH2 | -534.801487 | 12 | -534.801487 | 13 | -534.801487 | 13 |
| 4008_28water7CA2 | -534.800727 | 12 | -534.800727 | 12 | -534.800727 | 12 |
| 4009_29water7HM1 | -534.800038 | 13 | -534.800038 | 13 | -534.800038 | 13 |
| 4010_30water7CA1 | -534.799999 | 12 | -534.799999 | 12 | -534.799999 | 12 |
| 4011_31water7PR2 | -534.798713 | 12 | -534.798713 | 12 | -534.798713 | 12 |
| 4012_32water7CH1 | -534.797441 | 12 | -534.797441 | 12 | -534.797441 | 12 |
| 4013_33water8D2d | -611.216724 | 11 | -611.216724 | 11 | -611.216724 | 11 |
| 4014_34water8S4 | -611.216498 | 11 | -611.216498 | 11 | -611.216498 | 11 |
| 4015_35water9D2dDD | -687.619849 | 12 | -687.619849 | 12 | -687.619849 | 12 |
| 4016_36water9S4DA | -687.619293 | 12 | -687.619293 | 12 | -687.619293 | 12 |
| 4017_37water10PP1 | -764.025507 | 11 | -764.025507 | 11 | -764.025507 | 11 |
| 4018_38water10PP2 | -764.025526 | 11 | -764.025526 | 11 | -764.025526 | 11 |
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