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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 | -94.2647219 | -94.6265143 | 0.3617925 | 0.0000000 | 94.6265143 | ||||||
cm-1 | 7652.5 | 8457.9 | -805.5 | ||||||||
eV | -2565.074 | 0.949 | -2564.125 | -2574.918 | 1.049 | -2573.870 | 9.845 | -0.100 | 9.745 | 0.000 | 2574.918 |