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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 | -75.1010021 | -75.3870490 | 0.2860469 | -74.9767587 | 0.4102903 | ||||||
cm-1 | 670.7 | 869.2 | -198.5 | ||||||||
eV | -2043.602 | 0.083 | -2043.519 | -2051.386 | 0.108 | -2051.278 | 7.784 | -0.025 | 7.759 | -2040.221 | 11.165 |