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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 | -129.9419355 | -130.3141280 | 0.3721925 | 0.0000000 | 130.3141280 | ||||||
cm-1 | 4215.0 | 2922.2 | 1292.8 | ||||||||
eV | -3535.900 | 0.523 | -3535.377 | -3546.028 | 0.362 | -3545.665 | 10.128 | 0.160 | 10.288 | 0.000 | 3546.028 |