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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 | -738.9115059 | -739.2070108 | 0.2955049 | 0.0000000 | 739.2070108 | ||||||
cm-1 | 410.7 | 350.8 | 59.9 | ||||||||
eV | -20106.805 | 0.051 | -20106.754 | -20114.846 | 0.043 | -20114.802 | 8.041 | 0.007 | 8.049 | 0.000 | 20114.846 |