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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 | -154.1599273 | -154.4073268 | 0.2473995 | 0.0000000 | 154.4073268 | ||||||
cm-1 | 14440.0 | 13917.5 | 522.5 | ||||||||
eV | -4194.905 | 1.790 | -4193.115 | -4201.637 | 1.726 | -4199.911 | 6.732 | 0.065 | 6.797 | 0.000 | 4201.637 |