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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 | -130.0500968 | -130.4162258 | 0.3661290 | 0.0000000 | 130.4162258 | ||||||
cm-1 | 2853.9 | 2897.3 | -43.5 | ||||||||
eV | -3538.843 | 0.354 | -3538.489 | -3548.806 | 0.359 | -3548.447 | 9.963 | -0.005 | 9.957 | 0.000 | 3548.806 |