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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 | -2847.1683281 | -2847.4475493 | 0.2792212 | 0.0000000 | 2847.4475493 | ||||||
| cm-1 | 202.9 | 158.3 | 44.6 | ||||||||
| eV | -77475.390 | 0.025 | -77475.365 | -77482.988 | 0.020 | -77482.969 | 7.598 | 0.006 | 7.604 | 0.000 | 77482.988 |