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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 | -129.8779118 | -130.2436349 | 0.3657231 | 0.0000000 | 130.2436349 | ||||||
cm-1 | 3219.0 | 3012.2 | 206.8 | ||||||||
eV | -3534.158 | 0.399 | -3533.759 | -3544.110 | 0.373 | -3543.736 | 9.952 | 0.026 | 9.977 | 0.000 | 3544.110 |