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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 | -243.2904244 | -243.6417779 | 0.3513536 | 0.0000000 | 243.6417779 | ||||||
cm-1 | 2876.4 | 3827.4 | -951.0 | ||||||||
eV | -6620.269 | 0.357 | -6619.913 | -6629.830 | 0.475 | -6629.355 | 9.561 | -0.118 | 9.443 | 0.000 | 6629.830 |