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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 | -243.2712613 | -243.6238233 | 0.3525620 | 0.0000000 | 243.6238233 | ||||||
cm-1 | 2866.0 | 3840.1 | -974.1 | ||||||||
eV | -6619.748 | 0.355 | -6619.392 | -6629.341 | 0.476 | -6628.865 | 9.594 | -0.121 | 9.473 | 0.000 | 6629.341 |