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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 | -130.1516902 | -130.5234866 | 0.3717964 | 0.0000000 | 130.5234866 | ||||||
cm-1 | 2866.9 | 2936.2 | -69.3 | ||||||||
eV | -3541.608 | 0.355 | -3541.252 | -3551.725 | 0.364 | -3551.361 | 10.117 | -0.009 | 10.108 | 0.000 | 3551.725 |