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Atomic Reference Data for Electronic Structure Calculations, Neon
Neon (Key to notation)
10 Ne [He] 2s2 2p6
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -128.233481 | -128.233481 | -128.336403 | -128.336369 |
| Ekin = | 127.738667 | 127.738667 | 128.048273 | 128.024308 |
| Ecoul = | 65.726488 | 65.726488 | 65.770740 | 65.767675 |
| Eenuc = | -309.988206 | -309.988206 | -310.476301 | -310.449994 |
| Exc = | -11.710430 | -11.710430 | -11.679115 | -11.678358 |
| 1s | -30.305855 | -30.305855 -30.305855 | -30.314393 | -30.315584 |
| 2s | -1.322809 | -1.322809 -1.322809 | -1.326075 | -1.326130 |
| 2p | -0.498034 | -0.498034 -0.498034 | -0.500040 -0.496232 | -0.497551 |
10 Ne+ [He] 2s2 2p5
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -127.400068 | -127.418114 | -127.503579 | -127.503549 |
| Ekin = | 126.941514 | 126.961539 | 127.252875 | 127.228437 |
| Ecoul = | 58.669065 | 58.687290 | 58.714121 | 58.710809 |
| Eenuc = | -301.876492 | -301.911613 | -302.367454 | -302.340472 |
| Exc = | -11.134156 | -11.155329 | -11.103122 | -11.102324 |
| 1s | -31.135434 | -31.150495 -31.112383 | -31.143680 | -31.144915 |
| 2s | -2.027399 | -2.059616 -1.989318 | -2.030849 | -2.030929 |
| 2p | -1.192774 | -1.225956 -1.153698 | -1.195069 -1.190702 | -1.192237 |
Created October 15, 2015, Updated September 4, 2024