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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 | -169.4641838 | -169.8090516 | 0.3448678 | 0.0000000 | 169.8090516 | ||||||
cm-1 | 10290.6 | 10839.5 | -549.0 | ||||||||
eV | -4611.355 | 1.276 | -4610.079 | -4620.739 | 1.344 | -4619.395 | 9.384 | -0.068 | 9.316 | 0.000 | 4620.739 |