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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 | -15.4535257 | -15.8729365 | 0.4194108 | 0.0000000 | 15.8729365 | ||||||
cm-1 | 1845.9 | 2740.4 | -894.6 | ||||||||
eV | -420.512 | 0.229 | -420.283 | -431.925 | 0.340 | -431.585 | 11.413 | -0.111 | 11.302 | 0.000 | 431.925 |