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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 | -138.6196676 | -138.9373134 | 0.3176458 | 0.0000000 | 138.9373134 | ||||||
cm-1 | 5737.3 | 5279.2 | 458.1 | ||||||||
eV | -3772.033 | 0.711 | -3771.322 | -3780.677 | 0.655 | -3780.022 | 8.644 | 0.057 | 8.700 | 0.000 | 3780.677 |