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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 | -299.6210215 | -299.9132631 | 0.2922416 | 0.0000000 | 299.9132631 | ||||||
cm-1 | 365.3 | 332.5 | 32.8 | ||||||||
eV | -8153.103 | 0.045 | -8153.057 | -8161.055 | 0.041 | -8161.014 | 7.952 | 0.004 | 7.956 | 0.000 | 8161.055 |