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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 | -892.3321342 | -892.6775005 | 0.3453663 | 0.0000000 | 892.6775005 | ||||||
cm-1 | 3807.2 | 3371.4 | 435.8 | ||||||||
eV | -24281.592 | 0.472 | -24281.120 | -24290.990 | 0.418 | -24290.572 | 9.398 | 0.054 | 9.452 | 0.000 | 24290.990 |