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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 | -395.6546432 | -396.0879972 | 0.4333540 | 0.0000000 | 396.0879972 | ||||||
cm-1 | 662.8 | 685.9 | -23.0 | ||||||||
eV | -10766.310 | 0.082 | -10766.228 | -10778.103 | 0.085 | -10778.017 | 11.792 | -0.003 | 11.789 | 0.000 | 10778.103 |