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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 | -170.4748871 | -170.8520267 | 0.3771397 | 0.0000000 | 170.8520267 | ||||||
cm-1 | 10323.6 | 10725.2 | -401.6 | ||||||||
eV | -4638.858 | 1.280 | -4637.578 | -4649.120 | 1.330 | -4647.790 | 10.262 | -0.050 | 10.213 | 0.000 | 4649.120 |