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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 | -94.2471754 | -94.5969188 | 0.3497433 | 0.0000000 | 94.5969188 | ||||||
cm-1 | 7622.1 | 8417.7 | -795.7 | ||||||||
eV | -2564.596 | 0.945 | -2563.651 | -2574.113 | 1.044 | -2573.069 | 9.517 | -0.099 | 9.418 | 0.000 | 2574.113 |