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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 | -496.4149189 | -496.7949966 | 0.3800777 | 0.0000000 | 496.7949966 | ||||||
cm-1 | 7274.6 | 8039.1 | -764.5 | ||||||||
eV | -13508.137 | 0.902 | -13507.235 | -13518.479 | 0.997 | -13517.483 | 10.342 | -0.095 | 10.248 | 0.000 | 13518.479 |