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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 | -170.5130394 | -170.9028996 | 0.3898602 | 0.0000000 | 170.9028996 | ||||||
cm-1 | 10332.0 | 10719.1 | -387.1 | ||||||||
eV | -4639.896 | 1.281 | -4638.615 | -4650.504 | 1.329 | -4649.175 | 10.609 | -0.048 | 10.561 | 0.000 | 4650.504 |