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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 | -420.5371727 | -420.9644229 | 0.4272502 | 0.0000000 | 420.9644229 | ||||||
cm-1 | 596.7 | 570.4 | 26.3 | ||||||||
eV | -11443.398 | 0.074 | -11443.324 | -11455.025 | 0.071 | -11454.954 | 11.626 | 0.003 | 11.629 | 0.000 | 11455.025 |