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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 | -395.6505845 | -396.0899592 | 0.4393747 | 0.0000000 | 396.0899592 | ||||||
cm-1 | 639.3 | 663.3 | -24.1 | ||||||||
eV | -10766.200 | 0.079 | -10766.121 | -10778.156 | 0.082 | -10778.074 | 11.956 | -0.003 | 11.953 | 0.000 | 10778.156 |