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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 | -2649.0276367 | -2649.4107311 | 0.3830944 | 0.0000000 | 2649.4107311 | ||||||
cm-1 | 433.3 | 337.1 | 96.3 | ||||||||
eV | -72083.708 | 0.054 | -72083.654 | -72094.132 | 0.042 | -72094.091 | 10.425 | 0.012 | 10.436 | 0.000 | 72094.132 |