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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.
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BMC Chemistry

ISSN: 2661-801X

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