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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 | -436.8785852 | -437.2171076 | 0.3385225 | 0.0000000 | 437.2171076 | ||||||
cm-1 | 5022.0 | 5238.5 | -216.5 | ||||||||
eV | -11888.071 | 0.623 | -11887.448 | -11897.283 | 0.649 | -11896.633 | 9.212 | -0.027 | 9.185 | 0.000 | 11897.283 |