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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 | -75.4614626 | -75.8598249 | 0.3983624 | 0.0000000 | 75.8598249 | ||||||
cm-1 | 653.3 | 909.1 | -255.9 | ||||||||
eV | -2053.411 | 0.081 | -2053.330 | -2064.251 | 0.113 | -2064.138 | 10.840 | -0.032 | 10.808 | 0.000 | 2064.251 |