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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 | -39.3613601 | -39.7099292 | 0.3485692 | 0.0000000 | 39.7099292 | ||||||
cm-1 | 6626.5 | 6222.4 | 404.1 | ||||||||
eV | -1071.077 | 0.822 | -1070.255 | -1080.562 | 0.771 | -1079.791 | 9.485 | 0.050 | 9.535 | 0.000 | 1080.562 |