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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 | -114.9706589 | -115.2736497 | 0.3029908 | 0.0000000 | 115.2736497 | ||||||
cm-1 | 9035.3 | 8383.2 | 652.1 | ||||||||
eV | -3128.511 | 1.120 | -3127.390 | -3136.756 | 1.039 | -3135.716 | 8.245 | 0.081 | 8.326 | 0.000 | 3136.756 |