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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 | -44.9116031 | -45.2505462 | 0.3389430 | 0.0000000 | 45.2505462 | ||||||
cm-1 | 3911.0 | 3575.7 | 335.3 | ||||||||
eV | -1222.107 | 0.485 | -1221.622 | -1231.330 | 0.443 | -1230.887 | 9.223 | 0.042 | 9.265 | 0.000 | 1231.330 |