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IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)
Isomers of Cl2S2
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | SSCl2 | 60646380 | Thiothionyl chloride | ![]() |
|
b | ClSSCl | 10025679 | Disulfur dichloride | 0.0 | ![]() |
semi-empirical | AM1 | 0.0 b |
---|---|---|
PM3 | 0.0 b |
|
composite | G1 | 54.1 a 0.0 b |
G2MP2 | 47.1 a 0.0 b |
|
G2 | 52.1 a 0.0 b |
|
G3 | 49.4 a 0.0 b |
|
G3B3 | 49.1 a 0.0 b |
|
G3MP2 | 0.0 b |
|
G4 | NC 0.0 b |
|
CBS-Q | NC |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 279.5 a 0.0 b |
142.5 a 0.0 b |
116.9 a 0.0 b |
142.1 a 0.0 b |
121.5 a 0.0 b |
121.5 a 0.0 b |
121.6 a 0.0 b |
124.0 a 0.0 b |
124.0 a 0.0 b |
100.6 a 0.0 b |
96.9 a 0.0 b |
116.3 a 0.0 b |
115.5 a 0.0 b |
102.2 a 0.0 b |
NC | 106.6 a 0.0 b |
101.6 a 0.0 b |
NC | 92.3 a 0.0 b |
NC | 101.7 a 0.0 b |
ROHF | NC | |||||||||||||||||||||
density functional | LSDA | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
NC | |||||||
BLYP | 86.6 a 0.0 b |
40.5 a 0.0 b |
39.1 a 0.0 b |
41.9 a 0.0 b |
43.3 a 0.0 b |
43.4 a 0.0 b |
42.8 a 0.0 b |
40.7 a 0.0 b |
40.8 a 0.0 b |
NC | NC | NC | 42.8 a 0.0 b |
41.6 a 0.0 b |
41.0 a 0.0 b |
NC | NC | NC | NC | |||
B1B95 | 101.5 a 0.0 b |
NC | 58.7 a 0.0 b |
79.2 a 0.0 b |
65.2 a 0.0 b |
67.7 a 0.0 b |
67.6 a 0.0 b |
69.4 a 0.0 b |
69.4 a 0.0 b |
60.2 a 0.0 b |
NC | 64.3 a 0.0 b |
59.5 a 0.0 b |
58.2 a 0.0 b |
NC | NC | NC | NC | ||||
B3LYP | 126.6 a 0.0 b |
63.9 a 0.0 b |
55.5 a 0.0 b |
65.4 a 0.0 b |
60.5 a 0.0 b |
60.5 a 0.0 b |
60.0 a 0.0 b |
58.7 a 0.0 b |
58.7 a 0.0 b |
55.8 a 0.0 b |
NC | 57.6 a 0.0 b |
58.6 a 0.0 b |
55.3 a 0.0 b |
NC | 55.5 a 0.0 b |
55.1 a 0.0 b |
NC | 47.1 a 0.0 b |
NC | NC | |
B3LYPultrafine | NC | 60.3 a 0.0 b |
NC | 59.9 a 0.0 b |
NC | NC | NC | NC | NC | 55.3 a 0.0 b |
NC | 55.1 a 0.0 b |
NC | NC | NC | |||||||
B3PW91 | 127.7 a 0.0 b |
64.3 a 0.0 b |
56.2 a 0.0 b |
66.9 a 0.0 b |
61.7 a 0.0 b |
61.7 a 0.0 b |
61.5 a 0.0 b |
61.2 a 0.0 b |
61.1 a 0.0 b |
NC | NC | NC | 59.2 a 0.0 b |
56.5 a 0.0 b |
55.7 a 0.0 b |
NC | NC | NC | NC | |||
mPW1PW91 | 138.4 a 0.0 b |
64.9 a 0.0 b |
54.8 a 0.0 b |
73.1 a 0.0 b |
60.1 a 0.0 b |
60.4 a 0.0 b |
60.1 a 0.0 b |
60.3 a 0.0 b |
65.3 a 0.0 b |
a | NC | NC | 57.3 a 0.0 b |
54.0 a 0.0 b |
58.5 a 0.0 b |
NC | NC | NC | NC | |||
M06-2X | NC | NC | 69.9 a 0.0 b |
NC | 76.2 a 0.0 b |
NC | NC | NC | NC | NC | a | NC | NC | NC | NC | NC | NC | NC | NC | |||
PBEPBE | 89.1 a 0.0 b |
41.5 a 0.0 b |
40.4 a 0.0 b |
NC | NC | NC | NC | NC | 43.3 a 0.0 b |
43.9 a 0.0 b |
a | NC | 43.9 a 0.0 b |
NC | NC | 43.3 a 0.0 b |
NC | NC | NC | |||
PBEPBEultrafine | NC | 45.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
PBE1PBE | NC | NC | NC | NC | 64.8 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
HSEh1PBE | NC | 67.4 a 0.0 b |
NC | NC | 63.4 a 0.0 b |
NC | 63.1 a 0.0 b |
NC | NC | NC | NC | NC | NC | 57.5 a 0.0 b |
NC | NC | NC | NC | NC | |||
TPSSh | NC | NC | NC | NC | 57.0 a 0.0 b |
NC | 56.8 a 0.0 b |
NC | NC | 54.0 a 0.0 b |
NC | NC | NC | 53.8 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | |
wB97X-D | NC | NC | 72.6 a 0.0 b |
NC | 77.4 a 0.0 b |
NC | 77.0 a 0.0 b |
NC | 77.5 a 0.0 b |
NC | NC | 73.6 a 0.0 b |
-161.7 a 0.0 b |
67.7 a 0.0 b |
NC | NC | 67.2 a 0.0 b |
NC | NC | NC | NC | |
B97D3 | NC | 39.6 a 0.0 b |
NC | NC | 41.1 a 0.0 b |
NC | 40.6 a 0.0 b |
NC | 39.2 a 0.0 b |
NC | 37.2 a 0.0 b |
39.3 a 0.0 b |
NC | 39.3 a 0.0 b |
NC | NC | 39.2 a 0.0 b |
NC | NC | NC | a | |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 165.4 a 0.0 b |
69.3 a 0.0 b |
55.6 a 0.0 b |
62.7 a 0.0 b |
60.7 a 0.0 b |
60.7 a 0.0 b |
a | 58.1 a 0.0 b |
58.1 a 0.0 b |
a | NC | 55.9 a 0.0 b |
54.4 a 0.0 b |
45.6 a 0.0 b |
NC | 39.4 a 0.0 b |
NC | NC | a | NC | NC |
MP2=FULL | NC | 69.1 a 0.0 b |
54.5 a 0.0 b |
62.3 a 0.0 b |
59.7 a 0.0 b |
59.7 a 0.0 b |
56.1 a 0.0 b |
57.8 a 0.0 b |
57.8 a 0.0 b |
NC | NC | NC | 53.7 a 0.0 b |
45.0 a 0.0 b |
NC | 38.2 a 0.0 b |
NC | NC | -4.4 a 0.0 b |
NC | NC | |
ROMP2 | NC | |||||||||||||||||||||
MP3 | 86.3 a 0.0 b |
a | NC | NC | NC | NC | NC | NC | NC | |||||||||||||
MP3=FULL | NC | NC | NC | 85.7 a 0.0 b |
NC | 83.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
MP4 | 47.3 a 0.0 b |
57.7 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||||
MP4=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||||
B2PLYP | NC | NC | NC | NC | 58.9 a 0.0 b |
NC | NC | NC | NC | NC | NC | 51.4 a 0.0 b |
NC | NC | NC | NC | NC | |||||
B2PLYP=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
Configuration interaction | CID | NC | NC | NC | 100.2 a 0.0 b |
NC | NC | NC | NC | NC | NC | |||||||||||
CISD | NC | NC | NC | 98.8 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 b |
75.5 a 0.0 b |
63.7 a 0.0 b |
79.6 a 0.0 b |
79.6 a 0.0 b |
76.8 a 0.0 b |
79.3 a 0.0 b |
79.3 a 0.0 b |
NC | NC | NC | NC | 69.2 a 0.0 b |
NC | NC | NC | NC | NC | |||
QCISD(T) | 66.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||||
QCISD(T)=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||||||
Coupled Cluster | CCD | 104.5 a 0.0 b |
85.3 a 0.0 b |
99.3 a 0.0 b |
90.3 a 0.0 b |
90.3 a 0.0 b |
87.7 a 0.0 b |
90.6 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
CCSD | 85.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||
CCSD=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||||
CCSD(T) | 68.7 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | 59.3 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | |||||
CCSD(T)=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 144.7 a 0.0 b |
118.8 a 0.0 b |
142.0 a 0.0 b |
115.7 a 0.0 b |
145.7 a 0.0 b |
147.2 a 0.0 b |
96.6 a 0.0 b |
||
density functional | BLYP | NC | ||||||||
B1B95 | 0.0 b |
0.0 b |
NC | |||||||
B3LYP | 68.2 a 0.0 b |
59.9 a 0.0 b |
65.8 a 0.0 b |
58.4 a 0.0 b |
66.7 a 0.0 b |
66.9 a 0.0 b |
52.3 a 0.0 b |
|||
B3LYPultrafine | NC | |||||||||
B3PW91 | NC | |||||||||
mPW1PW91 | NC | |||||||||
M06-2X | NC | |||||||||
PBEPBE | 41.4 a 0.0 b |
|||||||||
PBEPBEultrafine | NC | |||||||||
PBE1PBE | NC | |||||||||
HSEh1PBE | NC | |||||||||
TPSSh | NC | |||||||||
wB97X-D | NC | NC | NC | NC | NC | NC | NC | |||
B97D3 | NC | |||||||||
Moller Plesset perturbation | MP2 | 70.9 a 0.0 b |
61.0 a 0.0 b |
61.9 a 0.0 b |
56.3 a 0.0 b |
75.2 a 0.0 b |
74.4 a 0.0 b |
41.1 a 0.0 b |
||
MP2=FULL | NC | |||||||||
MP3 | NC | |||||||||
MP3=FULL | NC | |||||||||
MP4 | NC | |||||||||
MP4=FULL | NC | |||||||||
B2PLYP | NC | |||||||||
B2PLYP=FULL | NC | |||||||||
Configuration interaction | CID | NC | ||||||||
CISD | NC | |||||||||
Quadratic configuration interaction | QCISD | NC | ||||||||
QCISD(T) | NC | |||||||||
QCISD(T)=FULL | NC | |||||||||
Coupled Cluster | CCD | NC | ||||||||
CCSD | NC | |||||||||
CCSD=FULL | NC | |||||||||
CCSD(T) | NC |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b |
0.0 b |
||
MP2FC// B3LYP/6-31G* | 0.0 b |
0.0 b |
|||
MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
|||
MP4// HF/6-31G* | 0.0 b |
0.0 b |
|||
MP4// B3LYP/6-31G* | 0.0 b |
0.0 b |
|||
MP4// MP2/6-31G* | 0.0 b |
||||
Coupled Cluster | CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
|||
CCSD// MP2FC/6-31G* | 0.0 b |
||||
CCSD(T)// MP2FC/6-31G* | 0.0 b |
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.