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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 | -15.4756506 | -15.8903362 | 0.4146857 | 0.0000000 | 15.8903362 | ||||||
cm-1 | 1550.0 | 2851.2 | -1301.3 | ||||||||
eV | -421.114 | 0.192 | -420.922 | -432.398 | 0.354 | -432.045 | 11.284 | -0.161 | 11.123 | 0.000 | 432.398 |