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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 | -499.1291298 | -499.5400243 | 0.4108945 | 0.0000000 | 499.5400243 | ||||||
cm-1 | 7124.6 | 8008.9 | -884.4 | ||||||||
eV | -13581.994 | 0.883 | -13581.111 | -13593.175 | 0.993 | -13592.182 | 11.181 | -0.110 | 11.071 | 0.000 | 13593.175 |