Source

Ghosh et al. (2006)

Combined Guo et al. (2009) with

Dennis and

Hill et al. (2014)

Schauble et al. (2006)

Schrag (2010)

Theoretical prediction

Type

Experiments

Theoretical prediction

Experiments

at B3LYP/6-311++G(2d,2p) (unscaled)

T (˚C)

∆47

∆63

y

∆47

∆63-c^a

y

∆47

∆63

y

∆47-c

∆63-c

y

∆47-c

∆63-c

y

0

0.773

-

≤0.14

0.724

0.492

0.22

-

-

0.22

0.702

0.470

0.232

0.690

0.470

0.22

10

0.718

0.690

0.458

0.667

0.670

0.438

0.658

0.438

20

0.669

0.658

0.427

0.639

0.640

0.408

0.628

0.408

25

0.646

0.643

0.412

0.626

0.626

0.394

0.614

0.394

30

0.624

0.629

0.398

0.614

0.613

0.381

0.601

0.381

40

0.584

0.601

0.370

0.591

0.587

0.355

0.575

0.355

50

0.547

0.576

0.345

0.57

0.564

0.332

0.552

0.332

100

-

0.476

0.245

-

0.470

0.238

0.458

0.238