Method | Difference (gauche to syn) | Barrier (syn to gauche) |
B3LYP/6-311++G(3df,3pd) | 157 | 1208 |
B3LYP/aug-cc-pV(T+d)Z | 117 | 1161 |
CAM-B3LYP/6-311++G(3df,3pd) | 180 | 1167 |
CAM-B3LYP/aug-cc-pV(T+d)Z | 149 | 1123 |
M06-2X/6-311++G(3df,3pd) | 211 | 1186 |
M06-2X/aug-cc-pV(T+d)Z | 186 | 1164 |
MP2/6-311++G(3df,3pd) | 225 | 1316 |
MP2/aug-cc-pV(T+d)Z | 191 | 1234 |
CCSD/aug-cc-pVDZ | 132 | 1239 |