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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 | -94.1975585 | -94.5561133 | 0.3585548 | 0.0000000 | 94.5561133 | ||||||
cm-1 | 7654.8 | 8444.1 | -789.3 | ||||||||
eV | -2563.246 | 0.949 | -2562.297 | -2573.003 | 1.047 | -2571.956 | 9.757 | -0.098 | 9.659 | 0.000 | 2573.003 |