Source

This study

Theoretical prediction

Type

at HF/6-31G^*/1.0613 (SF)

T (˚C)

∆47-fit-G^a

∆63-c

y-G-T-c

∆63-a

y-G-T-a

∆47-fit-D

∆63-c

y-D-T-c

∆63-a

y-D-T-a

0

0.773

0.763

0.010

0.766

0.007

-

0.763

-

0.766

-

10

0.718

0.717

0.001

0.720

–0.002

0.667

0.717

–0.050

0.720

–0.053

20

0.669

0.673

–0.004

0.677

–0.008

0.639

0.673

–0.034

0.677

–0.038

25

0.646

0.653

–0.007

0.657

–0.011

0.626

0.653

–0.027

0.657

–0.031

30

0.624

0.633

–0.009

0.638

–0.014

0.614

0.633

–0.019

0.638

–0.024

40

0.584

0.596

–0.012

0.601

–0.017

0.591

0.596

–0.005

0.601

–0.010

50

0.547

0.561

–0.014

0.566

–0.019

0.570

0.561

0.009

0.566

0.004

100

-

0.419

-

0.424

-

-

0.419

-

0.424

-