Energy changes (eV) for atoms going from restricted to (one-cycle) unrestricted. Results between parentheses are for converged unrestricted calculations)
All calculations have been performed in D∞h symmetry, since px and py always had equal occupations and therefore could occur as πu-x and πu-y partners of the Πu irrep.
| El. | Occupations | VWN | VWN+Becke | VWN+Becke +Perdew | |||||
|---|---|---|---|---|---|---|---|---|---|
| alpha-spin | beta-spin | ||||||||
| s | px+py | pz | s | px+py | pz | ||||
| H | 1 | 0 | 0 | 0 | 0 | 0 | -0.868 ( -0.898) | -0.758 ( -0.837) | -0.889 ( -0.948) |
| Li | 1 | 0 | 0 | 0 | 0 | 0 | -0.231 ( -0.235) | -0.195 ( -0.207) | -0.249 ( -0.256) |
| Be | 1 | 0 | 0 | 1 | 0 | 0 | 0.000 ( 0.000) | 0.000 ( 0.000) | 0.000 ( 0.000) |
| B | 1 | 2/3 | 1/3 | 1 | 0 | 0 | -0.247 ( -0.255) | -0.231 ( -0.242) | -0.276 ( -0.281) |
| 1 | 0 | 1 | 1 | 0 | 0 | -0.295 ( -0.321) | -0.436 ( -0.474) | -0.448 ( -0.485) | |
| 1 | 1 | 0 | 1 | 0 | 0 | -0.266 ( -0.279) | -0.296 ( -0.316) | -0.333 ( -0.348) | |
| C | 1 | 4/3 | 2/3 | 1 | 0 | 0 | -1.163 (-1.203) | -1.109 (-1.158) | -1.252 (-1.285) |
| 1 | 2 | 0 | 1 | 0 | 0 | -1.152 (-1.211) | -1.271 (-1.345) | -1.372 (-1.436) | |
| 1 | 1 | 1 | 1 | 0 | 0 | -1.152 (-1.197) | -1.134 (-1.189) | -1.267 (-1.307) | |
| 1 | 1 | 0 | 1 | 0 | 1 | -0.462 ( -0.506) | -0.726 ( -0.812) | -0.778 ( -0.868) | |
| 1 | 1 | 0 | 1 | 1 | 0 | 0.159 ( 0.150) | 0.039 ( 0.044) | 0.087 ( 0.086) | |
| 1 | 0 | 1 | 1 | 0 | 1 | 0.730 ( 0.668) | 0.322 ( 0.319) | 0.480 ( 0.450) | |
| N | 1 | 2 | 1 | 1 | 0 | 0 | -2.936 (-3.032) | -2.827 (-2.943) | -3.101 (-3.190) |
| 1 | 2 | 0 | 1 | 0 | 1 | -1.362 (-1.454) | -1.811 (-1.972) | -1.943 (-2.108) | |
| 1 | 1 | 1 | 1 | 1 | 0 | -0.581 ( -0.618) | -0.688 ( -0.745) | -0.746 ( -0.801) | |
| 1 | 1 | 1 | 1 | 0 | 1 | 0.178 ( 0.088) | -0.104 ( -0.158) | -0.069 ( -0.140) | |
| 1 | 2 | 0 | 1 | 1 | 0 | 0.197 ( 0.135) | -0.077 (-0.109) | -0.011 ( -0.053) | |
| O | 1 | 2 | 1 | 1 | 2/3 | 1/3 | -1.400 (-1.477) | -1.361 (-1.447) | -1.480 (-1.552) |
| 1 | 2 | 1 | 1 | 0 | 1 | -1.442 (-1.583) | -1.698 (-1.836) | -1.816 (-1.957) | |
| 1 | 2 | 1 | 1 | 1 | 0 | -1.422 (-1.515) | -1.470 (-1.568) | -1.590 (-1.678) | |
| 1 | 1 | 1 | 1 | 2 | 0 | -0.564 ( -0.623) | -0.866 ( -0.960) | -0.913 (-1.013) | |
| 1 | 1 | 1 | 1 | 1 | 1 | 0.358 ( 0.321) | 0.255 ( 0.237) | 0.292 ( 0.266) | |
| 1 | 2 | 0 | 1 | 2 | 0 | 1.323 (1.220) | 0.825 (0.789) | 0.992 (0.932) | |
| F | 1 | 2 | 1 | 1 | 4/3 | 2/3 | -0.374 ( -0.398) | -0.366 ( -0.391) | -0.394 ( -0.416) |
| 1 | 2 | 1 | 1 | 2 | 0 | -0.323 ( -0.409) | -0.605 ( -0.686) | -0.627 ( -0.715) | |
| 1 | 2 | 1 | 1 | 1 | 1 | -0.349 ( -0.389) | -0.401 ( -0.441) | -0.427 ( -0.467) | |
| Na | 1 | 0 | 0 | 0 | 0 | 0 | -0.200 ( -0.203) | -0.158 ( -0.162) | -0.222 ( -0.224) |
| Al | 1 | 2/3 | 1/3 | 1 | 0 | 0 | -0.145 ( -0.146) | -0.138 ( -0.140) | -0.182 ( -0.183) |
| 1 | 0 | 1 | 1 | 0 | 0 | -0.181 ( -0.195) | -0.254 ( -0.269) | -0.285 ( -0.305) | |
| 1 | 1 | 0 | 1 | 0 | 0 | -0.159 ( -0.164) | -0.175 ( -0.182) | -0.216 ( -0.224) | |
| Si | 1 | 4/3 | 2/3 | 1 | 0 | 0 | -0.645 ( -0.651) | -0.636 ( -0.647) | -0.759 ( -0.764) |
| 1 | 2 | 0 | 1 | 0 | 0 | -0.625 ( -0.650) | -0.700 ( -0.728) | -0.801 ( -0.831) | |
| 1 | 1 | 1 | 1 | 0 | 0 | -0.635 ( -0.645) | -0.644 ( -0.658) | -0.760 ( -0.770) | |
| 1 | 1 | 0 | 1 | 0 | 1 | -0.253 ( -0.288) | -0.377 ( -0.437) | -0.425 ( -0.495) | |
| 1 | 1 | 0 | 1 | 1 | 0 | 0.101 ( 0.090) | 0.045 ( 0.045) | 0.067 ( 0.063) | |
| 1 | 0 | 1 | 1 | 0 | 1 | 0.468 ( 0.407) | 0.275 ( 0.255) | 0.355 ( 0.315) | |
| P | 1 | 2 | 1 | 1 | 0 | 0 | -1.578 (-1.592) | -1.574 (-1.598) | -1.790 (-1.805) |
| 1 | 2 | 0 | 1 | 0 | 1 | -0.732 ( -0.794) | -0.942 (-1.051) | -1.047 (-1.166) | |
| 1 | 1 | 1 | 1 | 1 | 0 | -0.313 ( -0.330) | -0.366 ( -0.397) | -0.412 ( -0.445) | |
| 1 | 1 | 1 | 1 | 0 | 1 | 0.170 ( 0.109) | 0.037 ( -0.001) | 0.039 ( -0.012) | |
| 1 | 2 | 0 | 1 | 1 | 0 | 0.172 ( 0.128) | 0.043 ( 0.023) | 0.066 ( 0.036) | |
| S | 1 | 2 | 1 | 1 | 2/3 | 1/3 | -0.731 ( -0.743) | -0.736 ( -0.753) | -0.827 ( -0.837) |
| 1 | 2 | 1 | 1 | 0 | 1 | -0.700 ( -0.770) | -0.831 ( -0.906) | -0.932 (-1.011) | |
| 1 | 2 | 1 | 1 | 1 | 0 | -0.729 ( -0.756) | -0.770 ( -0.803) | -0.864 ( -0.893) | |
| 1 | 1 | 1 | 1 | 2 | 0 | -0.282 ( -0.330) | -0.415 ( -0.488) | -0.454 ( -0.535) | |
| 1 | 1 | 1 | 1 | 1 | 1 | 0.239 ( 0.203) | 0.192 ( 0.172) | 0.212 ( 0.185) | |
| 1 | 2 | 0 | 1 | 2 | 0 | 0.886 ( 0.773) | 0.667 ( 0.613) | 0.754 ( 0.675) | |
| Cl | 1 | 2 | 1 | 1 | 4/3 | 2/3 | -0.191 ( -0.194) | -0.192 ( -0.198) | -0.213 ( -0.216) |
| 1 | 2 | 1 | 1 | 2 | 0 | -0.100 ( -0.172) | -0.225 ( -0.295) | -0.251 ( -0.331) | |
| 1 | 2 | 1 | 1 | 1 | 1 | -0.162 ( -0.183) | -0.190 ( -0.211) | -0.211 (-0.233) | |
