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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 | -130.1132427 | -130.4807277 | 0.3674850 | 0.0000000 | 130.4807277 | ||||||
cm-1 | 3016.2 | 3103.6 | -87.4 | ||||||||
eV | -3540.561 | 0.374 | -3540.187 | -3550.561 | 0.385 | -3550.176 | 10.000 | -0.011 | 9.989 | 0.000 | 3550.561 |