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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 | -234.6590442 | -234.8831074 | 0.2240633 | 0.0000000 | 234.8831074 | ||||||
cm-1 | 4300.1 | 4144.3 | 155.9 | ||||||||
eV | -6385.397 | 0.533 | -6384.864 | -6391.494 | 0.514 | -6390.981 | 6.097 | 0.019 | 6.116 | 0.000 | 6391.494 |