|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Barium; Ba [Xe] 6s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -7880.111578 | -7880.111578 | -8120.851149 | -8117.148380 |
| Ekin | 7876.220134 | 7876.220134 | 8643.291997 | 8543.898187 |
| Ecoul | 3098.114585 | 3098.114585 | 3160.859674 | 3155.066584 |
| Eenuc | -18668.853113 | -18668.853113 | -19745.596509 | -19637.154314 |
| Exc | -185.593184 | -185.593184 | -179.406311 | -178.958837 |
| 1s | -1305.743258 | -1305.743258 | -1359.885000 | -1361.073534 |
| -1305.743258 | ||||
| 2s | -200.844444 | -200.844444 | -215.165374 | -215.428450 |
| -200.844444 | ||||
| 2p | -189.598483 | -189.598483 | -202.939051 | -193.495272 |
| -189.598483 | -189.051737 | |||
| 3s | -42.359434 | -42.359434 | -45.429520 | -45.484169 |
| -42.359434 | ||||
| 3p | -37.536931 | -37.536931 | -40.251620 | -38.423871 |
| -37.536931 | -37.566334 | |||
| 3d | -28.528933 | -28.528933 | -28.406609 | -28.100341 |
| -28.528933 | -27.831181 | |||
| 4s | -8.257061 | -8.257061 | -8.903399 | -8.913841 |
| -8.257061 | ||||
| 4p | -6.497622 | -6.497622 | -7.015263 | -6.628392 |
| -6.497622 | -6.450553 | |||
| 4d | -3.432441 | -3.432441 | -3.351124 | -3.297871 |
| -3.432441 | -3.254821 | |||
| 5s | -1.157159 | -1.157159 | -1.238017 | -1.239572 |
| -1.157159 | ||||
| 5p | -0.698605 | -0.698605 | -0.744512 | -0.691136 |
| -0.698605 | -0.667200 | |||
| 6s | -0.118967 | -0.118967 | -0.122792 | -0.122827 |
| -0.118967 | ||||
| Barium; Ba+ [Xe] 6s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -7879.914789 | -7879.920522 | -8120.647936 | -8116.945120 |
| Ekin | 7876.036873 | 7876.045009 | 8643.088170 | 8543.701224 |
| Ecoul | 3086.676219 | 3086.742650 | 3149.083898 | 3143.285965 |
| Eenuc | -18657.173630 | -18657.246686 | -19733.556920 | -19625.116724 |
| Exc | -185.454252 | -185.461494 | -179.263084 | -178.815585 |
| 1s | -1305.951015 | -1305.949897 | -1360.099006 | -1361.287564 |
| -1305.949548 | ||||
| 2s | -201.052020 | -201.050858 | -215.379074 | -215.642229 |
| -201.050635 | ||||
| 2p | -189.806059 | -189.804890 | -203.152741 | -193.709035 |
| -189.804676 | -189.265421 | |||
| 3s | -42.566883 | -42.565777 | -45.643083 | -45.697821 |
| -42.565468 | ||||
| 3p | -37.744386 | -37.743276 | -40.465187 | -38.637519 |
| -37.742972 | -37.779889 | |||
| 3d | -28.736409 | -28.735286 | -28.620184 | -28.314004 |
| -28.735006 | -28.044753 | |||
| 4s | -8.464023 | -8.463107 | -9.116486 | -9.127020 |
| -8.462483 | ||||
| 4p | -6.704541 | -6.703653 | -7.228308 | -6.841500 |
| -6.702978 | -6.663553 | |||
| 4d | -3.639228 | -3.638426 | -3.563982 | -3.510812 |
| -3.637597 | -3.467660 | |||
| 5s | -1.361545 | -1.361680 | -1.448636 | -1.450290 |
| -1.359234 | ||||
| 5p | -0.901504 | -0.902290 | -0.953704 | -0.899983 |
| -0.898495 | -0.875729 | |||
| 6s | -0.277733 | -0.286568 | -0.286930 | -0.287034 |
| -0.263922 | ||||