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 | -2671.0673914 | -2671.5013535 | 0.4339621 | 0.0000000 | 2671.5013535 | ||||||
cm-1 | 398.2 | 347.7 | 50.5 | ||||||||
eV | -72683.440 | 0.049 | -72683.391 | -72695.249 | 0.043 | -72695.206 | 11.809 | 0.006 | 11.815 | 0.000 | 72695.249 |