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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 | -895.4610938 | -895.8336356 | 0.3725418 | 0.0000000 | 895.8336356 | ||||||
cm-1 | 3659.6 | 3225.8 | 433.8 | ||||||||
eV | -24366.736 | 0.454 | -24366.282 | -24376.873 | 0.400 | -24376.473 | 10.137 | 0.054 | 10.191 | 0.000 | 24376.873 |