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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 | -151.1234039 | -151.5083509 | 0.3849471 | 0.0000000 | 151.5083509 | ||||||
cm-1 | 5807.7 | 5691.1 | 116.6 | ||||||||
eV | -4112.277 | 0.720 | -4111.557 | -4122.752 | 0.706 | -4122.046 | 10.475 | 0.014 | 10.489 | 0.000 | 4122.752 |