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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 | -74.4962015 | -74.8497580 | 0.3535565 | 0.0000000 | 74.8497580 | ||||||
cm-1 | 617.0 | 992.3 | -375.3 | ||||||||
eV | -2027.145 | 0.077 | -2027.068 | -2036.765 | 0.123 | -2036.642 | 9.621 | -0.047 | 9.574 | 0.000 | 2036.765 |