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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -170.0291019 | -170.4419169 | 0.4128150 | 0.0000000 | 170.4419169 | ||||||
cm-1 | 10529.2 | 10572.0 | -42.8 | ||||||||
eV | -4626.727 | 1.305 | -4625.422 | -4637.960 | 1.311 | -4636.650 | 11.233 | -0.005 | 11.228 | 0.000 | 4637.960 |