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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 | -558.6962188 | -559.1488171 | 0.4525983 | 0.0000000 | 559.1488171 | ||||||
cm-1 | 442.6 | 377.7 | 64.9 | ||||||||
eV | -15202.897 | 0.055 | -15202.842 | -15215.213 | 0.047 | -15215.166 | 12.316 | 0.008 | 12.324 | 0.000 | 15215.213 |