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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 | -94.0271955 | -94.3800412 | 0.3528456 | 0.0000000 | 94.3800412 | ||||||
cm-1 | 7668.4 | 8363.3 | -695.0 | ||||||||
eV | -2558.610 | 0.951 | -2557.659 | -2568.212 | 1.037 | -2567.175 | 9.601 | -0.086 | 9.515 | 0.000 | 2568.212 |