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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 | -796.2390038 | -796.5672421 | 0.3282383 | 0.0000000 | 796.5672421 | ||||||
cm-1 | 3985.7 | 3927.0 | 58.7 | ||||||||
eV | -21666.765 | 0.494 | -21666.271 | -21675.697 | 0.487 | -21675.210 | 8.932 | 0.007 | 8.939 | 0.000 | 21675.697 |