|
|
|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Gold; Au [Xe] 4f14 5d10 6s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -17860.790943 | -17860.796573 | -18998.624707 | -18963.123612 |
| Ekin | 17854.711365 | 17854.718788 | 21747.193062 | 21142.905064 |
| Ecoul | 7170.546095 | 7170.660357 | 7402.763425 | 7375.492666 |
| Eenuc | -42552.587217 | -42552.706633 | -47833.196642 | -47167.302579 |
| Exc | -333.461185 | -333.469086 | -315.384552 | -314.218763 |
| 1s | -2683.508245 | -2683.506932 | -2942.788882 | -2948.072638 |
| -2683.506526 | ||||
| 2s | -447.888973 | -447.887467 | -519.426078 | -520.718432 |
| -447.887440 | ||||
| 2p | -430.725701 | -430.724215 | -498.421027 | -450.888397 |
| -430.724147 | -431.864681 | |||
| 3s | -104.824516 | -104.823089 | -122.648439 | -122.965344 |
| -104.822939 | ||||
| 3p | -96.707000 | -96.705574 | -113.151177 | -102.670737 |
| -96.705422 | -98.448596 | |||
| 3d | -81.511751 | -81.510292 | -82.619014 | -80.917806 |
| -81.510199 | -79.440709 | |||
| 4s | -22.078357 | -22.077005 | -26.590306 | -26.660632 |
| -22.076733 | ||||
| 4p | -18.578652 | -18.577304 | -22.530703 | -19.991252 |
| -18.577025 | -18.994015 | |||
| 4d | -12.131815 | -12.130467 | -12.329462 | -11.962303 |
| -12.130188 | -11.667413 | |||
| 4f | -3.486824 | -3.485485 | -3.080939 | -3.011085 |
| -3.485198 | -2.940841 | |||
| 5s | -3.113936 | -3.112701 | -3.966374 | -3.976365 |
| -3.112366 | ||||
| 5p | -2.002495 | -2.001536 | -2.642732 | -2.199902 |
| -2.000686 | -2.036180 | |||
| 5d | -0.304738 | -0.306572 | -0.297880 | -0.262411 |
| -0.300133 | -0.241534 | |||
| 6s | -0.162334 | -0.171691 | -0.222547 | -0.221999 |
| -0.149130 | ||||
| Gold; Au+ [Xe] 4f14 5d8 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -17860.511437 | -17860.511437 | -18998.267137 | -18962.766598 |
| Ekin | 17854.449901 | 17854.449901 | 21746.641814 | 21142.458857 |
| Ecoul | 7147.930811 | 7147.930811 | 7378.199169 | 7350.891402 |
| Eenuc | -42529.611115 | -42529.611115 | -47807.937929 | -47142.112467 |
| Exc | -333.281034 | -333.281034 | -315.170191 | -314.004390 |
| 1s | -2683.796683 | -2683.796683 | -2943.104055 | -2948.387545 |
| -2683.796683 | ||||
| 2s | -448.175657 | -448.175657 | -519.737412 | -521.030090 |
| -448.175657 | ||||
| 2p | -431.012457 | -431.012457 | -498.732637 | -451.200108 |
| -431.012457 | -432.176006 | |||
| 3s | -105.111852 | -105.111852 | -122.960405 | -123.277776 |
| -105.111852 | ||||
| 3p | -96.994319 | -96.994319 | -113.463106 | -102.983164 |
| -96.994319 | -98.760565 | |||
| 3d | -81.798857 | -81.798857 | -82.930637 | -81.229926 |
| -81.798857 | -79.752365 | |||
| 4s | -22.366035 | -22.366035 | -26.902694 | -26.973523 |
| -22.366035 | ||||
| 4p | -18.866321 | -18.866321 | -22.843077 | -20.304150 |
| -18.866321 | -19.306414 | |||
| 4d | -12.419441 | -12.419441 | -12.641782 | -12.275133 |
| -12.419441 | -11.979738 | |||
| 4f | -3.774515 | -3.774515 | -3.393362 | -3.324028 |
| -3.774515 | -3.253276 | |||
| 5s | -3.403600 | -3.403600 | -4.280311 | -4.290834 |
| -3.403600 | ||||
| 5p | -2.292859 | -2.292859 | -2.957496 | -2.515920 |
| -2.292859 | -2.351937 | |||
| 5d | -0.592422 | -0.592422 | -0.610286 | -0.574458 |
| -0.592422 | -0.552412 | |||