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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 | -94.2396241 | -94.6029043 | 0.3632802 | 0.0000000 | 94.6029043 | ||||||
cm-1 | 7681.0 | 8447.0 | -766.1 | ||||||||
eV | -2564.391 | 0.952 | -2563.438 | -2574.276 | 1.047 | -2573.229 | 9.885 | -0.095 | 9.790 | 0.000 | 2574.276 |