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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 | -2436.9623695 | -2437.3634456 | 0.4010761 | 0.0000000 | 2437.3634456 | ||||||
cm-1 | 567.0 | 530.4 | 36.6 | ||||||||
eV | -66313.118 | 0.070 | -66313.048 | -66324.032 | 0.066 | -66323.967 | 10.914 | 0.005 | 10.918 | 0.000 | 66324.032 |