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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 | -243.8502332 | -244.2336118 | 0.3833786 | 0.0000000 | 244.2336118 | ||||||
cm-1 | 3163.5 | 3913.0 | -749.5 | ||||||||
eV | -6635.502 | 0.392 | -6635.110 | -6645.935 | 0.485 | -6645.449 | 10.432 | -0.093 | 10.339 | 0.000 | 6645.935 |