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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 | -15.4972712 | -15.9234832 | 0.4262119 | 0.0000000 | 15.9234832 | ||||||
cm-1 | 1737.1 | 2779.7 | -1042.6 | ||||||||
eV | -421.702 | 0.215 | -421.487 | -433.300 | 0.345 | -432.955 | 11.598 | -0.129 | 11.469 | 0.000 | 433.300 |