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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 | -2671.9461830 | -2672.3756151 | 0.4294321 | 0.0000000 | 2672.3756151 | ||||||
cm-1 | 387.7 | 321.3 | 66.5 | ||||||||
eV | -72707.353 | 0.048 | -72707.305 | -72719.039 | 0.040 | -72718.999 | 11.685 | 0.008 | 11.694 | 0.000 | 72719.039 |