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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 | -687.1095318 | -687.4914269 | 0.3818950 | 0.0000000 | 687.4914269 | ||||||
cm-1 | 350.4 | 365.1 | -14.7 | ||||||||
eV | -18697.201 | 0.043 | -18697.158 | -18707.593 | 0.045 | -18707.548 | 10.392 | -0.002 | 10.390 | 0.000 | 18707.593 |