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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 | -138.4065839 | -138.7196952 | 0.3131114 | 0.0000000 | 138.7196952 | ||||||
cm-1 | 5755.8 | 5308.5 | 447.2 | ||||||||
eV | -3766.235 | 0.714 | -3765.521 | -3774.755 | 0.658 | -3774.097 | 8.520 | 0.055 | 8.576 | 0.000 | 3774.755 |