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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 | -169.9431168 | -170.3231585 | 0.3800417 | 0.0000000 | 170.3231585 | ||||||
cm-1 | 10344.1 | 10666.8 | -322.7 | ||||||||
eV | -4624.387 | 1.283 | -4623.105 | -4634.729 | 1.323 | -4633.406 | 10.341 | -0.040 | 10.301 | 0.000 | 4634.729 |