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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 | -94.2433418 | -94.6070783 | 0.3637365 | 0.0000000 | 94.6070783 | ||||||
cm-1 | 7924.9 | 8740.6 | -815.7 | ||||||||
eV | -2564.492 | 0.983 | -2563.509 | -2574.390 | 1.084 | -2573.306 | 9.898 | -0.101 | 9.797 | 0.000 | 2574.390 |