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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 | -896.3544327 | -896.7375990 | 0.3831663 | 0.0000000 | 896.7375990 | ||||||
cm-1 | 3642.5 | 3089.7 | 552.8 | ||||||||
eV | -24391.045 | 0.452 | -24390.593 | -24401.471 | 0.383 | -24401.088 | 10.426 | 0.069 | 10.495 | 0.000 | 24401.471 |