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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 | -241.3679928 | -241.6669241 | 0.2989314 | 0.0000000 | 241.6669241 | ||||||
cm-1 | 874.3 | 775.1 | 99.3 | ||||||||
eV | -6567.957 | 0.108 | -6567.849 | -6576.091 | 0.096 | -6575.995 | 8.134 | 0.012 | 8.147 | 0.000 | 6576.091 |