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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 | -15.4283602 | -15.8567888 | 0.4284287 | 0.0000000 | 15.8567888 | ||||||
cm-1 | 1848.4 | 2737.9 | -889.5 | ||||||||
eV | -419.827 | 0.229 | -419.598 | -431.485 | 0.339 | -431.146 | 11.658 | -0.110 | 11.548 | 0.000 | 431.485 |