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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 | -0.5965154 | -1.1706110 | 0.5740956 | 0.0000000 | 1.1706110 | ||||||
cm-1 | 830.3 | 2150.6 | -1320.2 | ||||||||
eV | -16.232 | 0.103 | -16.129 | -31.854 | 0.267 | -31.587 | 15.622 | -0.164 | 15.458 | 0.000 | 31.854 |