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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 | -167.3473189 | -167.6272711 | 0.2799522 | 0.0000000 | 167.6272711 | ||||||
cm-1 | 9294.3 | 10572.8 | -1278.5 | ||||||||
eV | -4553.752 | 1.152 | -4552.600 | -4561.370 | 1.311 | -4560.059 | 7.618 | -0.159 | 7.459 | 0.000 | 4561.370 |