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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 | -335.8125496 | -336.1446820 | 0.3321325 | -335.7219763 | 0.4227058 | ||||||
cm-1 | 3150.6 | 2661.3 | 489.3 | ||||||||
eV | -9137.924 | 0.391 | -9137.534 | -9146.962 | 0.330 | -9146.632 | 9.038 | 0.061 | 9.098 | -9135.460 | 11.502 |