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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 | -152.5479960 | -152.8785975 | 0.3306015 | 0.0000000 | 152.8785975 | ||||||
cm-1 | 11880.4 | 12275.4 | -395.0 | ||||||||
eV | -4151.042 | 1.473 | -4149.569 | -4160.038 | 1.522 | -4158.516 | 8.996 | -0.049 | 8.947 | 0.000 | 4160.038 |