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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 | -2669.1301192 | -2669.5494314 | 0.4193122 | 0.0000000 | 2669.5494314 | ||||||
cm-1 | 339.7 | 316.5 | 23.2 | ||||||||
eV | -72630.724 | 0.042 | -72630.682 | -72642.134 | 0.039 | -72642.095 | 11.410 | 0.003 | 11.413 | 0.000 | 72642.134 |