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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 | -286.7149761 | -286.9461610 | 0.2311849 | 0.0000000 | 286.9461610 | ||||||
cm-1 | 4692.1 | 4890.2 | -198.1 | ||||||||
eV | -7801.911 | 0.582 | -7801.330 | -7808.202 | 0.606 | -7807.596 | 6.291 | -0.025 | 6.266 | 0.000 | 7808.202 |