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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 | -75.3091757 | -75.7256287 | 0.4164530 | 0.0000000 | 75.7256287 | ||||||
cm-1 | 649.9 | 890.8 | -240.9 | ||||||||
eV | -2049.267 | 0.081 | -2049.186 | -2060.599 | 0.110 | -2060.489 | 11.332 | -0.030 | 11.302 | 0.000 | 2060.599 |