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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 | -290.2995541 | -290.6317164 | 0.3321623 | 0.0000000 | 290.6317164 | ||||||
cm-1 | 2513.9 | 2446.5 | 67.4 | ||||||||
eV | -7899.453 | 0.312 | -7899.141 | -7908.491 | 0.303 | -7908.188 | 9.039 | 0.008 | 9.047 | 0.000 | 7908.491 |