Method
Ae (MHz) Be (MHz) Ce (MHz)
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)