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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 | -75.4879866 | -75.8824013 | 0.3944146 | 0.0000000 | 75.8824013 | ||||||
cm-1 | 641.3 | 905.7 | -264.4 | ||||||||
eV | -2054.133 | 0.080 | -2054.053 | -2064.865 | 0.112 | -2064.753 | 10.733 | -0.033 | 10.700 | 0.000 | 2064.865 |