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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 | -243.3265547 | -243.6978044 | 0.3712498 | 0.0000000 | 243.6978044 | ||||||
cm-1 | 2834.6 | 3921.9 | -1087.3 | ||||||||
eV | -6621.252 | 0.351 | -6620.901 | -6631.355 | 0.486 | -6630.868 | 10.102 | -0.135 | 9.967 | 0.000 | 6631.355 |