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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 | -170.3761810 | -170.7664074 | 0.3902264 | 0.0000000 | 170.7664074 | ||||||
cm-1 | 10315.2 | 10680.3 | -365.1 | ||||||||
eV | -4636.172 | 1.279 | -4634.893 | -4646.790 | 1.324 | -4645.466 | 10.619 | -0.045 | 10.573 | 0.000 | 4646.790 |