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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 | -75.9214636 | -76.3686433 | 0.4471797 | 0.0000000 | 76.3686433 | ||||||
cm-1 | 4194.8 | 4738.7 | -544.0 | ||||||||
eV | -2065.928 | 0.520 | -2065.408 | -2078.096 | 0.588 | -2077.509 | 12.168 | -0.067 | 12.101 | 0.000 | 2078.096 |