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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 | -94.0970970 | -94.4590299 | 0.3619330 | 0.0000000 | 94.4590299 | ||||||
cm-1 | 8087.4 | 8865.1 | -777.6 | ||||||||
eV | -2560.512 | 1.003 | -2559.510 | -2570.361 | 1.099 | -2569.262 | 9.849 | -0.096 | 9.752 | 0.000 | 2570.361 |