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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 | -94.0314598 | -94.3831341 | 0.3516743 | 0.0000000 | 94.3831341 | ||||||
cm-1 | 7714.7 | 8425.9 | -711.3 | ||||||||
eV | -2558.726 | 0.957 | -2557.770 | -2568.296 | 1.045 | -2567.251 | 9.570 | -0.088 | 9.481 | 0.000 | 2568.296 |