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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 | -94.0681728 | -94.4247920 | 0.3566192 | 0.0000000 | 94.4247920 | ||||||
cm-1 | 8038.1 | 8806.9 | -768.8 | ||||||||
eV | -2559.725 | 0.997 | -2558.729 | -2569.429 | 1.092 | -2568.337 | 9.704 | -0.095 | 9.609 | 0.000 | 2569.429 |