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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 | -113.9982962 | -114.3895210 | 0.3912248 | 0.0000000 | 114.3895210 | ||||||
cm-1 | 5107.0 | 5640.0 | -533.0 | ||||||||
eV | -3102.051 | 0.633 | -3101.418 | -3112.697 | 0.699 | -3111.998 | 10.646 | -0.066 | 10.580 | 0.000 | 3112.697 |