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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 | -94.0507034 | -94.4186560 | 0.3679526 | 0.0000000 | 94.4186560 | ||||||
cm-1 | 7901.2 | 8475.7 | -574.5 | ||||||||
eV | -2559.250 | 0.980 | -2558.270 | -2569.262 | 1.051 | -2568.211 | 10.013 | -0.071 | 9.941 | 0.000 | 2569.262 |