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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 | -243.6630673 | -244.0715309 | 0.4084637 | 0.0000000 | 244.0715309 | ||||||
cm-1 | 3662.3 | 3854.5 | -192.2 | ||||||||
eV | -6630.409 | 0.454 | -6629.955 | -6641.524 | 0.478 | -6641.046 | 11.115 | -0.024 | 11.091 | 0.000 | 6641.524 |