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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 | -37.9083179 | -38.2826260 | 0.3743081 | 0.0000000 | 38.2826260 | ||||||
cm-1 | 1385.3 | 1374.5 | 10.8 | ||||||||
eV | -1031.538 | 0.172 | -1031.366 | -1041.723 | 0.170 | -1041.553 | 10.185 | 0.001 | 10.187 | 0.000 | 1041.723 |