Experimental [Ref. 29] |
2753.17 |
846.65 |
794.61 |
MP2/6-31+G(d,p) |
2754.31 (1.14) |
849.36
(2.7) |
799.57 (5.0) |
MP2/6-311++G(d,p) [Present work] |
2756.20 (3.03) |
852.96 (6.3) |
801.93 (7.3) |
MP2/6-311++G(d,p) [Ref. 29] |
2756 |
853 |
802 |
DFT/B3LYP-D3(BJ)/cc-pVTZ |
2748.06 (-5.11) |
843.09 (-3.6) |
796.80 (2.2) |
DFT/B3LYP-D3(BJ)/aug-cc-pVTZ |
2735.74 (-17.43) |
843.18 (-3.5) |
797.19
(2.6) |
DFT/B3LYP-D3(BJ)/SNSD |
2715.24 (-37.93) |
828.90 (-17.7) |
774.66
(-20.0) |
DFT/B2PLYP-D3(BJ)/cc-pVTZ |
2766.67 (13.50) |
849.40 (2.8) |
800.67
(6.1) |
DFT/B2PLYP-D3(BJ)/SNSD |
2739.14 (-14.03) |
844.39 (2.3) |
796.95
(6.6) |