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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 | -460.3086460 | -460.7787477 | 0.4701017 | 0.0000000 | 460.7787477 | ||||||
cm-1 | 1285.5 | 1430.1 | -144.6 | ||||||||
eV | -12525.635 | 0.159 | -12525.476 | -12538.427 | 0.177 | -12538.250 | 12.792 | -0.018 | 12.774 | 0.000 | 12538.427 |