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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 | -534.1293638 | -534.5139333 | 0.3845696 | 0.0000000 | 534.5139333 | ||||||
cm-1 | 652.8 | 397.3 | 255.5 | ||||||||
eV | -14534.399 | 0.081 | -14534.318 | -14544.864 | 0.049 | -14544.815 | 10.465 | 0.032 | 10.496 | 0.000 | 14544.864 |