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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 | -451.9178243 | -452.2227322 | 0.3049080 | 0.0000000 | 452.2227322 | ||||||
cm-1 | 698.0 | 559.4 | 138.6 | ||||||||
eV | -12297.309 | 0.087 | -12297.223 | -12305.606 | 0.069 | -12305.537 | 8.297 | 0.017 | 8.314 | 0.000 | 12305.606 |