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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 | -111.2118219 | -111.6454076 | 0.4335857 | 0.0000000 | 111.6454076 | ||||||
cm-1 | 1104.9 | 1022.1 | 82.7 | ||||||||
eV | -3026.228 | 0.137 | -3026.091 | -3038.026 | 0.127 | -3037.899 | 11.798 | 0.010 | 11.809 | 0.000 | 3038.026 |