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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 | -132.3127500 | -132.7529723 | 0.4402222 | 0.0000000 | 132.7529723 | ||||||
cm-1 | 8324.9 | 9566.7 | -1241.8 | ||||||||
eV | -3600.413 | 1.032 | -3599.381 | -3612.392 | 1.186 | -3611.206 | 11.979 | -0.154 | 11.825 | 0.000 | 3612.392 |