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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 | -115.6490213 | -115.9697535 | 0.3207322 | 0.0000000 | 115.9697535 | ||||||
cm-1 | 9030.2 | 8650.1 | 380.1 | ||||||||
eV | -3146.970 | 1.120 | -3145.850 | -3155.697 | 1.072 | -3154.625 | 8.728 | 0.047 | 8.775 | 0.000 | 3155.697 |