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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 | -138.4132583 | -138.7304870 | 0.3172287 | 0.0000000 | 138.7304870 | ||||||
cm-1 | 5767.0 | 5277.0 | 490.0 | ||||||||
eV | -3766.416 | 0.715 | -3765.701 | -3775.049 | 0.654 | -3774.394 | 8.632 | 0.061 | 8.693 | 0.000 | 3775.049 |