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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 | -94.0691097 | -94.4468224 | 0.3777127 | 0.0000000 | 94.4468224 | ||||||
cm-1 | 7841.5 | 8386.0 | -544.5 | ||||||||
eV | -2559.751 | 0.972 | -2558.778 | -2570.029 | 1.040 | -2568.989 | 10.278 | -0.068 | 10.211 | 0.000 | 2570.029 |