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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 | -2646.4307615 | -2646.8108292 | 0.3800677 | 0.0000000 | 2646.8108292 | ||||||
cm-1 | 430.7 | 343.3 | 87.4 | ||||||||
eV | -72013.043 | 0.053 | -72012.990 | -72023.385 | 0.043 | -72023.343 | 10.342 | 0.011 | 10.353 | 0.000 | 72023.385 |