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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 | -94.2785596 | -94.6400366 | 0.3614770 | 0.0000000 | 94.6400366 | ||||||
cm-1 | 7977.9 | 8801.6 | -823.7 | ||||||||
eV | -2565.450 | 0.989 | -2564.461 | -2575.286 | 1.091 | -2574.195 | 9.836 | -0.102 | 9.734 | 0.000 | 2575.286 |