National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of C3H6S3

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H6S3 291214 1,3,5-Trithiane   sketch of 1,3,5-Trithiane
b C3H6S3 2314489 Carbonotrithioic acid, dimethyl ester 0.0 sketch of Carbonotrithioic acid, dimethyl ester
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3
0.0 b
MNDOd
0.0 b
composite G1 21.5 a
0.0 b
G2MP2 25.1 a
0.0 b
G2 24.7 a
0.0 b
G3 25.1 a
0.0 b
G3B3 22.7 a
0.0 b
G3MP2
0.0 b
G4 21.0 a
0.0 b
CBS-Q NC
Methods with standard basis sets
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF -112.8 a
0.0 b 		-4.1 a
0.0 b 		5.3 a
0.0 b 		8.2 a
0.0 b 		3.5 a
0.0 b 		4.0 a
0.0 b 		2.9 a
0.0 b 		3.2 a
0.0 b 		3.1 a
0.0 b 		7.1 a
0.0 b
0.0 b 		1.1 a
0.0 b 		11.8 a
0.0 b 		7.1 a
0.0 b 		2.4 a
0.0 b 		5.1 a
0.0 b 		NC
density functional LSDA
0.0 b
0.0 b
0.0 b
0.0 b 		4.8 a
0.0 b 		4.4 a
0.0 b 		2.3 a
0.0 b 		0.7 a
0.0 b 		1.7 a
0.0 b 		3.6 a
0.0 b 		    4.6 a
0.0 b 		4.4 a
0.0 b 		-0.0 a
0.0 b 		NC  
BLYP -13.5 a
0.0 b 		  a NC 42.0 a
0.0 b 		43.8 a
0.0 b 		43.1 a
0.0 b 		42.2 a
0.0 b 		NC 42.8 a
0.0 b 		43.8 a
0.0 b 		  NC 42.7 a
0.0 b 		45.2 a
0.0 b 		39.6 a
0.0 b 		NC  
B1B95 -77.2 a
0.0 b 		  18.3 a
0.0 b 		25.7 a
0.0 b 		20.9 a
0.0 b 		42.5 a
0.0 b 		19.9 a
0.0 b 		43.8 a
0.0 b 		22.7 a
0.0 b 		21.2 a
0.0 b 		  NC 22.6 a
0.0 b 		22.3 a
0.0 b 		15.2 a
0.0 b 		NC  
B3LYP -41.9 a
0.0 b 		15.0 a
0.0 b 		  a 27.6 a
0.0 b 		28.0 a
0.0 b 		27.6 a
0.0 b 		  a 27.0 a
0.0 b 		27.3 a
0.0 b 		29.1 a
0.0 b
0.0 b 		26.7 a
0.0 b 		28.7 a
0.0 b 		30.0 a
0.0 b 		24.9 a
0.0 b 		28.2 a
0.0 b 		 
B3LYPultrafine   NC     28.0 a
0.0 b 		NC NC NC       NC NC NC NC 28.3 a
0.0 b 		 
B3PW91 -44.4 a
0.0 b 		4.6 a
0.0 b 		  a 17.5 a
0.0 b 		16.6 a
0.0 b 		16.6 a
0.0 b 		15.2 a
0.0 b 		  a 15.9 a
0.0 b 		17.4 a
0.0 b 		  NC 18.2 a
0.0 b 		17.7 a
0.0 b 		13.2 a
0.0 b 		NC  
mPW1PW91 -62.4 a
0.0 b 		-7.8 a
0.0 b 		9.9 a
0.0 b 		11.7 a
0.0 b 		3.9 a
0.0 b 		4.0 a
0.0 b 		2.7 a
0.0 b 		2.9 a
0.0 b 		9.9 a
0.0 b 		11.3 a
0.0 b 		  NC 6.1 a
0.0 b 		11.6 a
0.0 b 		7.0 a
0.0 b 		NC  
M06-2X NC NC 4.3 a
0.0 b 		NC 7.1 a
0.0 b 		NC NC NC NC NC   NC NC NC NC NC  
PBEPBE -19.9 a
0.0 b 		12.8 a
0.0 b 		24.6 a
0.0 b 		26.2 a
0.0 b 		25.9 a
0.0 b 		25.7 a
0.0 b 		24.2 a
0.0 b 		24.0 a
0.0 b 		24.7 a
0.0 b 		25.2 a
0.0 b
0.0 b 		NC 25.8 a
0.0 b 		25.9 a
0.0 b 		21.1 a
0.0 b 		NC  
PBEPBEultrafine   NC     26.0 a
0.0 b 		NC NC NC       NC NC NC NC NC  
PBE1PBE NC   NC NC 8.0 a
0.0 b 		NC NC NC NC NC   NC NC NC NC NC  
HSEh1PBE NC -0.5 a
0.0 b 		NC NC 11.0 a
0.0 b 		NC 9.6 a
0.0 b 		NC NC NC   NC NC 12.1 a
0.0 b 		NC NC  
TPSSh NC NC NC NC 24.6 a
0.0 b 		NC 23.1 a
0.0 b 		NC NC 25.4 a
0.0 b 		  NC NC 25.5 a
0.0 b 		NC NC  
wB97X-D NC NC 5.1 a
0.0 b 		NC 4.8 a
0.0 b 		NC 3.8 a
0.0 b 		NC 5.1 a
0.0 b 		NC   4.4 a
0.0 b 		-129.5 a
0.0 b 		7.8 a
0.0 b 		NC 6.3 a
0.0 b 		 
B97D3 NC 20.8 a
0.0 b 		NC NC 34.4 a
0.0 b 		NC 32.5 a
0.0 b 		NC 33.2 a
0.0 b 		NC 35.6 a
0.0 b 		32.4 a
0.0 b 		NC 35.3 a
0.0 b 		NC 33.5 a
0.0 b 		 
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -30.9 a
0.0 b 		24.6 a
0.0 b 		33.4 a
0.0 b 		32.0 a
0.0 b 		19.2 a
0.0 b 		17.1 a
0.0 b 		15.2 a
0.0 b 		15.9 a
0.0 b 		10.6 a
0.0 b 		15.1 a
0.0 b 		  13.4 a
0.0 b 		23.5 a
0.0 b 		15.8 a
0.0 b 		NC NC  
MP2=FULL -31.0 a
0.0 b 		NC NC NC 19.5 a
0.0 b 		NC NC 15.5 a
0.0 b 		10.0 a
0.0 b 		NC   NC NC NC NC NC  
MP3         1.1 a
0.0 b 		  -30.4 a
0.0 b 		        NC NC NC      
MP3=FULL   NC NC NC 1.2 a
0.0 b 		NC   a NC NC NC   NC NC NC NC    
MP4   NC     NC       NC     NC NC   NC    
MP4=FULL         NC               NC        
B2PLYP NC NC NC NC 25.4 a
0.0 b 		NC 23.2 a
0.0 b 		NC 22.5 a
0.0 b 		NC   NC NC 25.8 a
0.0 b 		NC NC  
B2PLYP=FULL NC 19.7 a
0.0 b 		NC NC 25.5 a
0.0 b 		NC 23.4 a
0.0 b 		NC NC NC   NC NC NC NC NC  
Configuration interaction CID   NC NC NC NC     NC                  
CISD   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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   NC NC NC   NC NC NC NC NC   NC NC NC NC    
QCISD(T)         NC     NC       NC NC   NC    
QCISD(T)=FULL         NC               NC        
Coupled Cluster CCD   NC NC NC NC NC NC NC NC NC   NC NC   NC    
CCSD         NC         NC   NC NC NC NC    
CCSD=FULL         NC         NC   NC NC        
CCSD(T)         NC NC   NC NC     NC NC        
CCSD(T)=FULL         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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 16.8 a
0.0 b 		0.1 a
0.0 b 		8.3 a
0.0 b 		0.9 a
0.0 b 		8.5 a
0.0 b 		8.5 a
0.0 b 		    6.7 a
0.0 b
density functional B1B95
0.0 b
0.0 b 		             
B3LYP 28.1 a
0.0 b 		24.4 a
0.0 b 		25.5 a
0.0 b 		NC 21.4 a
0.0 b 		24.3 a
0.0 b 		    30.7 a
0.0 b
PBEPBE                 26.6 a
0.0 b
wB97X-D NC NC NC NC NC NC      
Moller Plesset perturbation MP2 31.9 a
0.0 b 		16.3 a
0.0 b 		24.8 a
0.0 b 		17.1 a
0.0 b 		28.5 a
0.0 b 		31.2 a
0.0 b 		   
0.0 b
Single point energy calculations (select basis sets)
cc-pVDZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G*
0.0 b
NC = not calculated
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.