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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 | -389.0620063 | -389.3425421 | 0.2805358 | 0.0000000 | 389.3425421 | ||||||
cm-1 | 463.6 | 380.4 | 83.2 | ||||||||
eV | -10586.916 | 0.057 | -10586.858 | -10594.549 | 0.047 | -10594.502 | 7.634 | 0.010 | 7.644 | 0.000 | 10594.549 |