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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 | -957.5588778 | -957.8495309 | 0.2906532 | 0.0000000 | 957.8495309 | ||||||
cm-1 | 3692.1 | 3346.5 | 345.6 | ||||||||
eV | -26056.502 | 0.458 | -26056.044 | -26064.411 | 0.415 | -26063.996 | 7.909 | 0.043 | 7.952 | 0.000 | 26064.411 |