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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 | -130.0663501 | -130.4411128 | 0.3747628 | 0.0000000 | 130.4411128 | ||||||
cm-1 | 2912.6 | 2986.7 | -74.1 | ||||||||
eV | -3539.285 | 0.361 | -3538.924 | -3549.483 | 0.370 | -3549.113 | 10.198 | -0.009 | 10.189 | 0.000 | 3549.483 |