Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Neon; Ne  [He] 2s2 2p6
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 -30.314393 -30.315584
-30.305855
2s -1.322809 -1.322809 -1.326075 -1.326130
-1.322809
2p -0.498034 -0.498034 -0.500040 -0.497551
-0.498034 -0.496232
Neon; Ne+  [He] 2s2 2p5
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 -31.143680 -31.144915
-31.112383
2s -2.027399 -2.059616 -2.030849 -2.030929
-1.989318
2p -1.192774 -1.225956 -1.195069 -1.192237
-1.153698 -1.190702