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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 | -75.4689901 | -75.8720946 | 0.4031045 | 0.0000000 | 75.8720946 | ||||||
cm-1 | 582.9 | 869.6 | -286.7 | ||||||||
eV | -2053.616 | 0.072 | -2053.543 | -2064.585 | 0.108 | -2064.477 | 10.969 | -0.036 | 10.933 | 0.000 | 2064.585 |