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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 | -2646.4412582 | -2646.8264249 | 0.3851667 | 0.0000000 | 2646.8264249 | ||||||
cm-1 | 461.5 | 361.6 | 99.8 | ||||||||
eV | -72013.329 | 0.057 | -72013.272 | -72023.810 | 0.045 | -72023.765 | 10.481 | 0.012 | 10.493 | 0.000 | 72023.810 |