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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 | -5091.7435021 | -5092.0570489 | 0.3135468 | 0.0000000 | 5092.0570489 | ||||||
cm-1 | 177.0 | 170.3 | 6.8 | ||||||||
eV | -138553.387 | 0.022 | -138553.365 | -138561.919 | 0.021 | -138561.898 | 8.532 | 0.001 | 8.533 | 0.000 | 138561.919 |