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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 | -243.3318227 | -243.7104204 | 0.3785976 | 0.0000000 | 243.7104204 | ||||||
cm-1 | 2869.6 | 3891.7 | -1022.1 | ||||||||
eV | -6621.396 | 0.356 | -6621.040 | -6631.698 | 0.483 | -6631.215 | 10.302 | -0.127 | 10.175 | 0.000 | 6631.698 |