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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 | -5142.3490856 | -5142.7348905 | 0.3858049 | 0.0000000 | 5142.7348905 | ||||||
cm-1 | 186.2 | 164.2 | 22.0 | ||||||||
eV | -139930.435 | 0.023 | -139930.412 | -139940.933 | 0.020 | -139940.913 | 10.498 | 0.003 | 10.501 | 0.000 | 139940.933 |