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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 | -895.2040638 | -895.5740306 | 0.3699668 | 0.0000000 | 895.5740306 | ||||||
cm-1 | 3704.7 | 3222.9 | 481.8 | ||||||||
eV | -24359.741 | 0.459 | -24359.282 | -24369.809 | 0.400 | -24369.409 | 10.067 | 0.060 | 10.127 | 0.000 | 24369.809 |