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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 | -1043.0127500 | -1043.4558774 | 0.4431274 | 0.0000000 | 1043.4558774 | ||||||
cm-1 | 120.9 | 7.1 | 113.8 | ||||||||
eV | -28381.820 | 0.015 | -28381.805 | -28393.878 | 0.001 | -28393.878 | 12.058 | 0.014 | 12.072 | 0.000 | 28393.878 |