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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 | -5144.3845142 | -5144.7618295 | 0.3773153 | 0.0000000 | 5144.7618295 | ||||||
cm-1 | 186.1 | 156.1 | 30.0 | ||||||||
eV | -139985.822 | 0.023 | -139985.799 | -139996.089 | 0.019 | -139996.070 | 10.267 | 0.004 | 10.271 | 0.000 | 139996.089 |