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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 | -74.8114946 | -75.2276708 | 0.4161762 | 0.0000000 | 75.2276708 | ||||||
cm-1 | 561.0 | 896.8 | -335.8 | ||||||||
eV | -2035.724 | 0.070 | -2035.655 | -2047.049 | 0.111 | -2046.938 | 11.325 | -0.042 | 11.283 | 0.000 | 2047.049 |