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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 | -94.0222169 | -94.3753556 | 0.3531387 | 0.0000000 | 94.3753556 | ||||||
cm-1 | 7829.3 | 8527.8 | -698.5 | ||||||||
eV | -2558.475 | 0.971 | -2557.504 | -2568.084 | 1.057 | -2567.027 | 9.609 | -0.087 | 9.523 | 0.000 | 2568.084 |