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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 | -75.1026225 | -75.3841252 | 0.2815027 | 0.0000000 | 75.3841252 | ||||||
cm-1 | 662.2 | 868.0 | -205.8 | ||||||||
eV | -2043.646 | 0.082 | -2043.564 | -2051.306 | 0.108 | -2051.199 | 7.660 | -0.026 | 7.635 | 0.000 | 2051.306 |