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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 | -75.1040666 | -75.3883719 | 0.2843053 | 0.0000000 | 75.3883719 | ||||||
cm-1 | 666.5 | 867.3 | -200.8 | ||||||||
eV | -2043.686 | 0.083 | -2043.603 | -2051.422 | 0.108 | -2051.314 | 7.736 | -0.025 | 7.711 | 0.000 | 2051.422 |