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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 | -129.9682200 | -130.3426290 | 0.3744091 | 0.0000000 | 130.3426290 | ||||||
cm-1 | 2916.2 | 2932.9 | -16.7 | ||||||||
eV | -3536.615 | 0.362 | -3536.254 | -3546.803 | 0.364 | -3546.440 | 10.188 | -0.002 | 10.186 | 0.000 | 3546.803 |