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Table 1
Calculated relative energies (in cm−1) for the cis and trans isomers of CPCA at different levels of theory.
| Level of theory | ΔE cis(a) | ΔE trans(a) |
|---|---|---|
| B3LYP/6-311++G(d,p) | 80.7 | 0.0 |
| B3LYP/cc-pVTZ | 12.5 | 0.0 |
| B3LYP/aug-cc-pVTZ | 99.7 | 0.0 |
| B97D/6-311++G(d,p) | 107.9 | 0.0 |
| B97D/cc-pVTZ | 45.6 | 0.0 |
| B97D/aug-cc-pVTZ | 128.0 | 0.0 |
| MP2/6-311++G(d,p) | 0.0 | 84.7 |
| MP2/cc-pVTZ | 0.0 | 131.7 |
| MP2/aug-cc-pVTZ | 0.0 | 69.2 |
| CCSD/6-311++G(d,p) | 0.0 | 21.6 |
| CCSD/cc-pVTZ | 0.0 | 52.1 |
| CCSD/aug-cc-pVTZ | 0.0 | 6.8 |
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