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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 | -75.4704697 | -75.8725183 | 0.4020486 | 0.0000000 | 75.8725183 | ||||||
cm-1 | 581.9 | 867.8 | -285.9 | ||||||||
eV | -2053.656 | 0.072 | -2053.584 | -2064.596 | 0.108 | -2064.489 | 10.940 | -0.035 | 10.905 | 0.000 | 2064.596 |