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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 | -75.4553839 | -75.8504798 | 0.3950958 | 0.0000000 | 75.8504798 | ||||||
cm-1 | 654.3 | 912.3 | -258.0 | ||||||||
eV | -2053.245 | 0.081 | -2053.164 | -2063.997 | 0.113 | -2063.883 | 10.751 | -0.032 | 10.719 | 0.000 | 2063.997 |