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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 | -130.7500771 | -131.0435480 | 0.2934709 | 0.0000000 | 131.0435480 | ||||||
cm-1 | 10030.3 | 8766.8 | 1263.5 | ||||||||
eV | -3557.891 | 1.244 | -3556.647 | -3565.876 | 1.087 | -3564.789 | 7.986 | 0.157 | 8.142 | 0.000 | 3565.876 |