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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 | -243.2917322 | -243.6480314 | 0.3562992 | 0.0000000 | 243.6480314 | ||||||
cm-1 | 2621.0 | 3685.5 | -1064.5 | ||||||||
eV | -6620.305 | 0.325 | -6619.980 | -6630.000 | 0.457 | -6629.543 | 9.695 | -0.132 | 9.563 | 0.000 | 6630.000 |