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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 | -76.8181274 | -77.2212583 | 0.4031309 | 0.0000000 | 77.2212583 | ||||||
cm-1 | 5479.7 | 5625.9 | -146.2 | ||||||||
eV | -2090.328 | 0.679 | -2089.648 | -2101.297 | 0.698 | -2100.600 | 10.970 | -0.018 | 10.952 | 0.000 | 2101.297 |