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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 | -75.4804048 | -75.8795023 | 0.3990976 | 0.0000000 | 75.8795023 | ||||||
cm-1 | 625.8 | 912.9 | -287.1 | ||||||||
eV | -2053.926 | 0.078 | -2053.849 | -2064.786 | 0.113 | -2064.673 | 10.860 | -0.036 | 10.824 | 0.000 | 2064.786 |