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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 | -75.1063841 | -75.3936864 | 0.2873023 | 0.0000000 | 75.3936864 | ||||||
cm-1 | 670.6 | 868.2 | -197.6 | ||||||||
eV | -2043.749 | 0.083 | -2043.666 | -2051.567 | 0.108 | -2051.459 | 7.818 | -0.024 | 7.793 | 0.000 | 2051.567 |