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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 | -513.8723848 | -514.2735547 | 0.4011699 | 0.0000000 | 514.2735547 | ||||||
cm-1 | 860.0 | 404.4 | 455.6 | ||||||||
eV | -13983.179 | 0.107 | -13983.072 | -13994.095 | 0.050 | -13994.045 | 10.916 | 0.056 | 10.973 | 0.000 | 13994.095 |