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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 | -15.4788811 | -15.9014166 | 0.4225354 | 0.0000000 | 15.9014166 | ||||||
cm-1 | 1826.4 | 2793.5 | -967.1 | ||||||||
eV | -421.202 | 0.226 | -420.975 | -432.700 | 0.346 | -432.353 | 11.498 | -0.120 | 11.378 | 0.000 | 432.700 |