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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 | -947.8053435 | -948.0798932 | 0.2745497 | 0.0000000 | 948.0798932 | ||||||
cm-1 | 3402.1 | 3291.6 | 110.5 | ||||||||
eV | -25791.095 | 0.422 | -25790.673 | -25798.566 | 0.408 | -25798.158 | 7.471 | 0.014 | 7.485 | 0.000 | 25798.566 |