MTDATA – Phase Diagram Software from the National Physical Laboratory

 

 

 

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Gaseous species for reference data collection
101.325 kPa reference pressure, J mol-1 K-1

Substance S298 (SGTE) S298 (StatMech)

S298

(QM-W1U)

S298

(B3LYP-SDD)

S298

(MP2-SDD)
O2 205.038 204.993 204.941 - -
H2 130.571 Direct summation 130.267 - -
H2O 188.723 188.579 (?) 188.641 - -
F2 202.680 Direct summation 202.150 - -
HF 173.666 173.478 173.574 - -
Cl2

222.970

222.823 222.994 - -
HCl 186.792 186.796 186.546 - -
Br2 245.357 245.212 --- 247.170 -
HBr 198.588 198.591 --- 198.757 -
I2 260.575 260.575 --- 262.680 -
HI 206.479 206.481 --- 206.648 -
S2 228.055 228.068 228.154 - -
SO2 248.103 248.078 248.170 253.165 -
H2S 205.694 205.376 205.575 - -
N2 191.506 191.455 191.362 - -
NH3 192.659 192.330 192.331 - -
P2 218.012 218.023 217.851 - -
P4 279.768 279.886 ---

290.344

279.935
(aug-cc-pVQZ)
296.395
CO 197.556 197.555 197.465 - -
CO2 213.674 213.627 213.694 - -
SiF4 282.650 282.654 ---

292.278

284.018

(aug-cc-pVQZ)

285.507 (G3)
291.278
GeF4 301.816 --- 303.896
(aug-cc-pVQZ)
309.708
BF3 254.316 254.249 ---

257.270

254.630 (aug-cc-pVQZ)
257.881
TiCl4 354.774 355.120 --- 353.632 351.293
Li2 196.889 197.004 197.157 - -
Na2 230.134 230.106 229.607 - -
K2 249.648 249.527 --- 249.730 -
Rb2 270.885 270.736 --- 270.901 -
Cs2 284.569 284.482 --- 285.060 -

 

Updated 30 September 2009