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Atomic Reference Data for Electronic Structure Calculations, Neon

Neon

Key to notation
10 Ne [He] 2s2 2p6
EnergyLDALSDRLDAScRLDA
Etot =-128.233481-128.233481-128.336403-128.336369
Ekin =127.738667127.738667128.048273128.024308
Ecoul =65.72648865.72648865.77074065.767675
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
EnergyLDALSDRLDAScRLDA
Etot =-127.400068-127.418114-127.503579-127.503549
Ekin =126.941514126.961539127.252875127.228437
Ecoul =58.66906558.68729058.71412158.710809
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 April 14, 2017