| Basis | 6-31G* | |||
| Element | Number | Gaussian | NRLMOL | Difference |
| H | 1 | -0.4974309086 | 0 | |
| He | 2 | -2.8844535346 | 0 | |
| Li | 3 | -7.4600000437 | -7.4600051396 | 5.0958599997486E-006 |
| Be | 4 | -14.6254545794 | -14.625461841 | 7.26160000041887E-006 |
| B | 5 | -24.6009329845 | -24.5945406666 | 0.0063923179 |
| C | 6 | -37.7828652689 | -37.7784098897 | 0.0044553792 |
| N | 7 | -54.5127801986 | -54.5127938066 | 0.000013608 |
| O | 8 | -74.9737810957 | -74.9613010402 | 0.0124800555 |
| F | 9 | -99.6135752792 | -99.6052700126 | 0.0083052666 |
| Ne | 10 | -128.777676333 | -128.77769136 | 0.000015027 |
| Na | 11 | -162.148764306 | -162.1487892751 | 2.49690999964969E-005 |
| Mg | 12 | -199.93018154 | -199.9302071095 | 2.55694999964362E-005 |
| Al | 13 | -242.207915593 | -242.204115472 | 0.003800121 |
| Si | 14 | -289.20200861 | -289.2003299175 | 0.0016786925 |
| P | 15 | -341.080179048 | -341.0802127236 | 3.36756000365312E-005 |
| S | 16 | -397.91036642 | -397.9055746119 | 0.0047918081 |
| Cl | 17 | -459.927099509 | -459.9251733144 | 0.0019261946 |
| Ar | 18 | -527.294636568 | -527.2946916055 | 5.5037500032995E-005 |
| K | 19 | -599.655475316 | -599.6551589449 | 0.0003163711 |
| Ca | 20 | -677.289019875 | -677.2888137058 | 0.0002061692 |
| Sc | 21 | -760.324039488 | -760.3159865474 | 0.0080529406 |
| Basis | 6-311G** | |||
| Element | Number | Gaussian | NRLMOL | Difference |
| H | 1 | -0.4996180648 | -0.4974315935 | -0.0021864713 |
| He | 2 | -2.8905728502 | -2.8844563766 | -0.0061164736 |
| Li | 3 | -7.4600157068 | -7.4600051396 | -1.05671500003623E-005 |
| Be | 4 | -14.6275145853 | -14.625461841 | -0.0020527443 |
| B | 5 | -24.6077843379 | -24.59454067 | -0.0132436679 |
| C | 6 | -37.7920767899 | -37.7784098897 | -0.0136669002 |
| N | 7 | -54.5261617774 | -54.5127938066 | -0.0133679708 |
| O | 8 | -74.9980297752 | -74.9613010402 | -0.036728735 |
| F | 9 | -99.6518788381 | -99.6052700125 | -0.0466088256 |
| Ne | 10 | -128.834569712 | -128.77769136 | -0.056878352 |
| Na | 11 | -162.155948303 | -162.1487892751 | -0.0071590279 |
| Mg | 12 | -199.944528408 | -199.9302071095 | -0.0143212985 |
| Al | 13 | -242.226188 | -242.204115472 | -0.022072528 |
| Si | 14 | -289.224401897 | -289.2003299175 | -0.0240719795 |
| P | 15 | -341.103077141 | -341.0802127236 | -0.0228644174 |
| S | 16 | -397.937941069 | -397.9055746118 | -0.0323664572 |
| Cl | 17 | -459.956969349 | -459.9251733143 | -0.0317960347 |
| Ar | 18 | -527.330451762 | -527.2946916055 | -0.0357601565 |
| K | 19 | -599.691914786 | -599.6551589449 | -0.0367558411 |
| Ca | 20 | -677.328897028 | -677.2888137058 | -0.0400833222 |
| Sc | 21 | -760.360619644 | -760.3159865486 | -0.0446330954 |
| Basis | 6-31+G* | |||
| Element | Number | Gaussian | NRLMOL | Difference |
| H | 1 | -0.4974309086 | 0 | |
| He | 2 | -2.8844535346 | 0 | |
| Li | 3 | -7.4602024143 | -7.460204811 | 2.39668999935105E-006 |
| Be | 4 | -14.6275219976 | -14.6275291397 | 7.14209999941318E-006 |
| B | 5 | -24.6063813824 | -24.6000803637 | -0.0063010187 |
| C | 6 | -37.7885057276 | -37.783953255 | -0.0045524726 |
| N | 7 | -54.5167206356 | -54.5167460328 | 2.53971999981673E-005 |
| O | 8 | -74.9817183342 | -74.9692250955 | -0.0124932387 |
| F | 9 | -99.6302849806 | -99.6216224917 | -0.0086624889 |
| Ne | 10 | -128.801781569 | -128.8018014238 | 1.98547999730181E-005 |
| Na | 11 | -162.148804208 | -162.1488273996 | 2.31916000075216E-005 |
| Mg | 12 | -199.930384389 | -199.9304127465 | 2.83574999855318E-005 |
| Al | 13 | -242.20869947 | -242.2049436435 | -0.0037558265 |
| Si | 14 | -289.203209145 | -289.2015305098 | -0.0016786352 |
| P | 15 | -341.081508831 | -341.0815047324 | -4.09860001582274E-006 |
| S | 16 | -397.912183834 | -397.907311294 | -0.00487254 |
| Cl | 17 | -459.929279709 | -459.9272210879 | -0.0020586211 |
| Ar | 18 | -527.297530045 | -527.2974986269 | -3.14180999794189E-005 |
| K | 19 | -599.655513988 | -599.6551779132 | -0.0003360748 |
| Ca | 20 | -677.289099519 | -677.2890466544 | -5.28646000930166E-005 |
| Basis | 6-311++G(d,p) | |||
| Element | Number | Gaussian | NRLMOL | |
| H | 1 | -0.4998122733 | -0.4998129869 | 7.13610000091514E-007 |
| He | 2 | -2.8913013345 | 0 | |
| Li | 3 | -7.4600572779 | -7.4604015855 | 0.0003443076 |
| Be | 4 | -14.6276316796 | -14.6283447895 | 0.0007131099 |
| B | 5 | -24.6085657846 | -24.6026783202 | -0.0058874644 |
| C | 6 | -37.7937392572 | -37.789691551 | -0.0040477062 |
| N | 7 | -54.5289567617 | -54.5297955379 | 0.0008387762 |
| O | 8 | -75.0033609885 | -74.9915980719 | -0.0117629166 |
| F | 9 | -99.6598360916 | -99.6518675417 | -0.0079685499 |
| Ne | 10 | -128.845617662 | -128.847094136 | 0.001476474 |
| Na | 11 | -162.15609544 | -162.1562905694 | 0.0001951294 |
| Mg | 12 | -199.944691887 | -199.9458666473 | 0.0011747603 |
| Al | 13 | -242.226534789 | -242.2234180792 | -0.0031167098 |
| Si | 14 | -289.224805881 | -289.2236776436 | -0.0011282374 |
| P | 15 | -341.104103224 | -341.1051359551 | 0.0010327311 |
| S | 16 | -397.938743995 | -397.9345151351 | -0.0042288599 |
| Cl | 17 | -459.957537174 | -459.956514503 | -0.001022671 |
| Ar | 18 | -527.331259449 | -527.3319461462 | 0.0006866972 |
| K | 19 | -599.692006114 | -599.6927213734 | 0.0007152594 |
| Ca | 20 | -677.328937339 | -677.3296466445 | 0.0007093055 |
| Basis | STO-3G | |||
| Element | Number | Gaussian | NRLMOL | Difference |
| H | 1 | -0.4643748214 | -0.4643757209 | 8.99495000039607E-007 |
| He | 2 | -2.8301668199 | -2.8301694478 | 2.62792999983219E-006 |
| Li | 3 | -7.3395400835 | -7.3395443718 | 4.28828999954334E-006 |
| Be | 4 | -14.4059247181 | -14.4059308836 | 6.16550000032134E-006 |
| B | 5 | -24.2245095529 | -24.2178114559 | 0.006698097 |
| C | 6 | -37.2868193543 | -37.2837164087 | 0.0031029456 |
| N | 7 | -53.8146860465 | -53.8146991724 | 1.31258999971351E-005 |
| O | 8 | -73.9487524314 | -73.9374583306 | 0.0112941008 |
| F | 9 | -98.1685312462 | -98.1628493819 | 0.0056818643 |
| Ne | 10 | -126.810678258 | -126.8106985706 | 2.03126000002385E-005 |
| Na | 11 | -159.953334839 | -159.9533571998 | 2.23607999885189E-005 |
| Mg | 12 | -197.317326889 | -197.3173533056 | 2.64166000079058E-005 |
| Al | 13 | -239.166003362 | -239.1633378834 | 0.0026654786 |
| Si | 14 | -285.771279352 | -285.7716057534 | 0.0003264014 |
| P | 15 | -337.179052059 | -337.1790800945 | 2.80355000086274E-005 |
| S | 16 | -393.478906399 | -393.4757654785 | 0.0031409205 |
| Cl | 17 | -454.913377216 | -454.9139515916 | 0.0005743756 |
| Ar | 18 | -521.628417487 | -521.6285296236 | 0.0001121366 |
| K | 19 | -593.531116233 | -593.5311598633 | 4.36302999560212E-005 |
| Ca | 20 | -670.478786689 | -670.4789020885 | 0.0001153995 |
| Sc | 21 | -752.544383115 | -752.5833127348 | 0.0389296198 |
| Ti | 22 | -840.169726845 | -840.2560424207 | 0.0863155757 |
| V | 23 | -933.6433116 | -933.7518550094 | 0.1085434094 |
| Basis | DGDZVP | |||
| Element | Number | Gaussian | NRLMOL | Difference |
| H | 1 | -0.4976871953 | -0.4976876131 | -4.17781000072726E-007 |
| He | 2 | -2.8921772327 | -2.8921796089 | -2.37618000031858E-006 |
| Li | 3 | -7.4596519733 | -7.4600431883 | -0.000391215 |
| Be | 4 | -14.6261541611 | -14.6267813816 | -0.0006272205 |
| B | 5 | -24.606178233 | -24.6000069655 | 0.0061712675 |
| C | 6 | -37.7897526467 | -37.7854254586 | 0.0043271881 |
| N | 7 | -54.5229183046 | -54.5233666353 | -0.0004483307 |
| O | 8 | -74.9951355919 | -74.9829356036 | 0.0121999883 |
| F | 9 | -99.6495104947 | -99.6409738057 | 0.008536689 |
| Ne | 10 | -128.832985193 | -128.8332987429 | -0.0003135499 |
| Na | 11 | -162.137007589 | -162.1373490303 | -0.0003414413 |
| Mg | 12 | -199.914389039 | -199.9150917887 | -0.0007027497 |
| Al | 13 | -242.190606388 | -242.1879326616 | 0.0026737264 |
| Si | 14 | -289.182388474 | -289.1823046702 | 8.38038000097185E-005 |
| P | 15 | -341.057468297 | -341.0594480831 | -0.0019797861 |
| S | 16 | -397.884890357 | -397.8820519417 | 0.0028384153 |
| Cl | 17 | -459.898378061 | -459.8983813639 | -3.30289998373701E-006 |
| Ar | 18 | -527.262629945 | -527.2647041212 | -0.0020741762 |
| K | 19 | -599.618058669 | -599.6184768845 | -0.0004182155 |
| Ca | 20 | -677.246589354 | -677.247780437 | -0.001191083 |
| Sc | 21 | -760.272682569 | -760.2616813806 | 0.0110011884 |
| Ti | 22 | -848.978509073 | -848.9771280772 | 0.0013809958 |
| V | 23 | -943.504042737 | -943.5285553608 | -0.0245126238 |
| Cr | 24 | -1043.98975434 | -1044.0371813082 | -0.0474269682 |
| Mn | 25 | -1150.52161796 | -1150.5233418987 | -0.0017239387 |
| Fe | 26 | -1263.19255484 | 0 | |
| Co | 27 | -1382.22140519 | 0 | |
| Ni | 28 | -1507.7302429 | -1507.7300486309 | 0.0001942691 |
| Cu | 29 | -1639.8980749 | -1639.8994280593 | -0.0013531593 |
| Zn | 30 | -1778.78590884 | -1778.7875046127 | -0.0015957727 |
| Ga | 31 | -1924.09437931 | -1924.0929174218 | 0.0014618882 |
| Ge | 32 | -2076.16931576 | -2076.1704353478 | -0.0011195878 |
| As | 33 | -2235.02360716 | -2235.0256811762 | -0.0020740162 |
| Se | 34 | -2400.65850197 | -2400.6575754248 | 0.0009265452 |
| Br | 35 | -2573.23537551 | -2573.2365479108 | -0.0011724008 |
| Kr | 36 | -2752.84406712 | -2752.8453003852 | -0.0012332652 |
| Basis | DGDZVP2 | |||
| Element | Number | Gaussian | NRLMOL | Difference |
| H | 1 | -0.4976871953 | -0.4976876131 | -4.17781000072726E-007 |
| He | 2 | -2.8921772327 | -2.8921796089 | -2.37618000031858E-006 |
| Li | 3 | -7.4604539095 | -7.4608455239 | -0.0003916144 |
| Be | 4 | -14.6274914686 | -14.6280558691 | -0.0005644005 |
| B | 5 | -24.6084856064 | -24.6022827227 | 0.0062028837 |
| C | 6 | -37.7936181275 | -37.789250633 | 0.0043674945 |
| N | 7 | -54.5290417073 | -54.5295076108 | -0.0004659035 |
| O | 8 | -75.0046034654 | -74.9924227549 | 0.0121807105 |
| F | 9 | -99.6631825734 | -99.6546541351 | 0.0085284383 |
| Al | 13 | -242.215194993 | -242.2121864244 | 0.0030085686 |
| Si | 14 | -289.209722184 | -289.2091757954 | 0.0005463886 |
| P | 15 | -341.087913522 | -341.0893254104 | -0.0014118884 |
| S | 16 | -397.918954439 | -397.9154939636 | 0.0034604754 |
| Cl | 17 | -459.936516154 | -459.9358158813 | 0.0007002727 |
| Ar | 18 | -527.304662987 | -527.3059956144 | -0.0013326274 |
| Sc | 21 | -760.276798068 | -760.2675646526 | 0.0092334154 |
| Ti | 22 | -848.977643583 | -848.9784484454 | -0.0008048624 |
| V | 23 | -943.507180371 | -943.5299516371 | -0.0227712661 |
| Cr | 24 | -1043.99162895 | -1044.0387518423 | -0.0471228923 |
| Mn | 25 | -1150.52641883 | -1150.5259771812 | 0.0004416488 |
| Fe | 26 | -1263.19512663 | 0 | |
| Co | 27 | -1382.22356026 | -1382.225017694 | -0.001457434 |
| Ni | 28 | -1507.73308419 | -1507.7321263288 | 0.0009578612 |
| Cu | 29 | -1639.90036648 | -1639.9017081832 | -0.0013417032 |
| Zn | 30 | -1778.7882931 | -1778.789871581 | -0.001578481 |