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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 | -75.3773559 | -75.8051654 | 0.4278095 | 0.0000000 | 75.8051654 | ||||||
cm-1 | 678.9 | 941.2 | -262.3 | ||||||||
eV | -2051.122 | 0.084 | -2051.038 | -2062.763 | 0.117 | -2062.647 | 11.641 | -0.033 | 11.609 | 0.000 | 2062.763 |