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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 | -94.0657249 | -94.4221954 | 0.3564704 | 0.0000000 | 94.4221954 | ||||||
cm-1 | 7653.8 | 8341.0 | -687.3 | ||||||||
eV | -2559.659 | 0.949 | -2558.710 | -2569.359 | 1.034 | -2568.324 | 9.700 | -0.085 | 9.615 | 0.000 | 2569.359 |