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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 | -341.6361620 | -341.9854282 | 0.3492662 | 0.0000000 | 341.9854282 | ||||||
cm-1 | 2913.4 | 2873.8 | 39.6 | ||||||||
eV | -9296.393 | 0.361 | -9296.032 | -9305.897 | 0.356 | -9305.540 | 9.504 | 0.005 | 9.509 | 0.000 | 9305.897 |