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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 | -437.1098311 | -437.4494856 | 0.3396545 | 0.0000000 | 437.4494856 | ||||||
cm-1 | 5043.3 | 5238.8 | -195.6 | ||||||||
eV | -11894.363 | 0.625 | -11893.738 | -11903.606 | 0.650 | -11902.956 | 9.242 | -0.024 | 9.218 | 0.000 | 11903.606 |