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Table 4 Statistical data of paired t -test for geometrical parameters calculated with several theoretical methods and compared with experimental values

From: Experimental and quantum chemical studies of a novel synthetic prenylated chalcone

Theoretical methods/6-311++G(d,p) t-valuea p-valueb
Bond lengths comparison
DFT:B3LYP 1.97 0.105
DFT:PBE1PBE 1.28 0.256
DFT:TPSS 2.63 0.047
DFT:M05-2X 1.65 0.161
DFT:M06-2X 0.24 0.820
HF 0.28 0.792
Bond angle comparison
DFT:B3LYP 0.77 0.473
DFT:PBE1PBE 0.65 0.537
DFT:TPSS 0.89 0.406
DFT:M05-2X 0.60 0.572
DFT:M06-2X 0.33 0.755
HF 0.60 0.568
  1. a Statistic test. t = d / S 2 / n b Estimated probability of rejecting the null hypothesis of “no difference” between experimental and theoretical values, p < 0.05.