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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -112.6725123 | -112.9609673 | 0.2884550 | 0.0000000 | 112.9609673 | ||||||
| cm-1 | 671.0 | 648.3 | 22.7 | ||||||||
| eV | -3065.975 | 0.083 | -3065.892 | -3073.824 | 0.080 | -3073.744 | 7.849 | 0.003 | 7.852 | 0.000 | 3073.824 |