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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 | -2548.9987338 | -2549.4175604 | 0.4188266 | 0.0000000 | 2549.4175604 | ||||||
cm-1 | 1510.9 | 1177.8 | 333.1 | ||||||||
eV | -69361.783 | 0.187 | -69361.596 | -69373.180 | 0.146 | -69373.034 | 11.397 | 0.041 | 11.438 | 0.000 | 69373.180 |