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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 | -170.2344104 | -170.6127470 | 0.3783366 | 0.0000000 | 170.6127470 | ||||||
cm-1 | 10326.0 | 10709.9 | -383.9 | ||||||||
eV | -4632.314 | 1.280 | -4631.034 | -4642.609 | 1.328 | -4641.281 | 10.295 | -0.048 | 10.247 | 0.000 | 4642.609 |