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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 | -76.0878405 | -76.5091512 | 0.4213107 | 0.0000000 | 76.5091512 | ||||||
cm-1 | 2927.1 | 2739.4 | 187.6 | ||||||||
eV | -2070.455 | 0.363 | -2070.093 | -2081.920 | 0.340 | -2081.580 | 11.464 | 0.023 | 11.488 | 0.000 | 2081.920 |