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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 | -94.0717100 | -94.4257488 | 0.3540388 | 0.0000000 | 94.4257488 | ||||||
cm-1 | 7656.5 | 8407.1 | -750.6 | ||||||||
eV | -2559.821 | 0.949 | -2558.872 | -2569.455 | 1.042 | -2568.413 | 9.634 | -0.093 | 9.541 | 0.000 | 2569.455 |