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 C2H3ClO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2ClCHO 107200 chloroacetaldehyde   sketch of chloroacetaldehyde
b CH3COCl 75365 Acetyl Chloride 0.0 sketch of Acetyl Chloride
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3 34.3 a
0.0 b
MNDOd
0.0 b
composite G1 209.4 a
0.0 b
G2MP2 206.6 a
0.0 b
G2 182.7 a
0.0 b
G3 182.7 a
0.0 b
G3B3 169.5 a
0.0 b
G3MP2
0.0 b
G4 187.9 a
0.0 b
CBS-Q 314.7 a
0.0 b
molecular mechanics MM3
0.0 b
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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 214.0 a
0.0 b 		187.9 a
0.0 b 		184.1 a
0.0 b 		184.8 a
0.0 b
0.0 b 		192.2 a
0.0 b 		192.6 a
0.0 b 		191.9 a
0.0 b 		191.0 a
0.0 b 		195.0 a
0.0 b
0.0 b 		51.9 a
0.0 b 		195.0 a
0.0 b 		194.1 a
0.0 b
0.0 b 		60.4 a
0.0 b
0.0 b 		193.6 a
0.0 b
ROHF   NC NC NC NC NC NC NC NC       NC NC        
density functional BLYP 228.2 a
0.0 b 		206.0 a
0.0 b 		196.8 a
0.0 b 		200.3 a
0.0 b 		198.4 a
0.0 b 		198.2 a
0.0 b 		196.8 a
0.0 b 		198.8 a
0.0 b 		198.5 a
0.0 b 		199.1 a
0.0 b 		    200.0 a
0.0 b 		199.4 a
0.0 b
0.0 b 		     
B1B95 217.7 a
0.0 b 		  199.9 a
0.0 b 		206.7 a
0.0 b 		197.9 a
0.0 b 		215.4 a
0.0 b 		204.6 a
0.0 b 		205.4 a
0.0 b 		205.1 a
0.0 b 		205.0 a
0.0 b 		    206.3 a
0.0 b 		199.0 a
0.0 b
0.0 b 		70.4 a
0.0 b 		   
B3LYP 223.9 a
0.0 b 		201.6 a
0.0 b 		193.5 a
0.0 b 		196.9 a
0.0 b 		197.4 a
0.0 b 		197.1 a
0.0 b 		196.3 a
0.0 b 		197.1 a
0.0 b 		196.8 a
0.0 b 		198.5 a
0.0 b
0.0 b 		70.0 a
0.0 b 		  a 198.5 a
0.0 b
0.0 b 		69.7 a
0.0 b
0.0 b 		 
B3LYPultrafine         197.4 a
0.0 b 		 
0.0 b 		           
0.0 b 		  69.7 a
0.0 b 		   
B3PW91 227.0 a
0.0 b 		202.4 a
0.0 b 		194.5 a
0.0 b 		198.5 a
0.0 b 		198.9 a
0.0 b 		198.6 a
0.0 b 		198.3 a
0.0 b 		198.2 a
0.0 b 		197.9 a
0.0 b 		76.2 a
0.0 b 		    200.8 a
0.0 b 		199.7 a
0.0 b
0.0 b
0.0 b 		   
mPW1PW91 226.0 a
0.0 b 		196.6 a
0.0 b 		193.6 a
0.0 b 		197.6 a
0.0 b 		68.8 a
0.0 b 		194.2 a
0.0 b 		194.1 a
0.0 b 		193.8 a
0.0 b 		197.6 a
0.0 b 		199.7 a
0.0 b 		    196.3 a
0.0 b 		195.4 a
0.0 b
0.0 b 		     
M06-2X NC NC 187.2 a
0.0 b 		NC 195.8 a
0.0 b 		NC NC NC NC 197.0 a
0.0 b 		    NC 71.1 a
0.0 b 		 
0.0 b 		   
PBEPBE 233.2 a
0.0 b 		206.7 a
0.0 b 		197.5 a
0.0 b 		202.4 a
0.0 b 		200.2 a
0.0 b 		200.0 a
0.0 b 		199.0 a
0.0 b 		199.9 a
0.0 b 		199.7 a
0.0 b 		200.6 a
0.0 b 		    201.9 a
0.0 b 		200.6 a
0.0 b
0.0 b
0.0 b 		   
PBEPBEultrafine        
0.0 b 		                         
PBE1PBE        
0.0 b 		                         
HSEh1PBE NC 201.6 a
0.0 b 		NC NC 198.8 a
0.0 b 		NC
0.0 b 		NC NC NC     NC 199.7 a
0.0 b 		       
TPSSh         70.9 a
0.0 b 		  68.7 a
0.0 b 		    73.5 a
0.0 b 		      71.6 a
0.0 b 		       
wB97X-D     192.4 a
0.0 b 		  197.0 a
0.0 b 		  196.4 a
0.0 b 		  196.0 a
0.0 b 		    197.7 a
0.0 b 		196.4 a
0.0 b 		198.2 a
0.0 b 		  197.1 a
0.0 b 		   
B97D3   207.1 a
0.0 b 		    200.2 a
0.0 b 		  199.0 a
0.0 b 		  199.5 a
0.0 b 		  199.0 a
0.0 b 		201.2 a
0.0 b 		  200.7 a
0.0 b 		  199.3 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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 216.4 a
0.0 b 		203.3 a
0.0 b 		193.0 a
0.0 b 		195.6 a
0.0 b 		199.1 a
0.0 b 		199.6 a
0.0 b 		  a 69.6 a
0.0 b 		197.3 a
0.0 b 		200.6 a
0.0 b 		  68.7 a
0.0 b 		201.0 a
0.0 b
0.0 b
0.0 b 		68.9 a
0.0 b 		   
MP2=FULL NC 203.4 a
0.0 b 		NC NC 199.5 a
0.0 b 		200.1 a
0.0 b 		200.6 a
0.0 b 		199.8 a
0.0 b 		197.7 a
0.0 b 		202.2 a
0.0 b 		    201.4 a
0.0 b 		200.3 a
0.0 b 		 
0.0 b
0.0 b 		 
MP3         193.4 a
0.0 b 		 
0.0 b 		                     
MP3=FULL         61.6 a
0.0 b 		  61.2 a
0.0 b 		                     
MP4   NC     195.8 a
0.0 b 		      NC                  
B2PLYP NC NC NC NC 72.2 a
0.0 b 		NC NC NC NC 74.5 a
0.0 b 		    NC 74.6 a
0.0 b 		 
0.0 b 		   
Configuration interaction CID   NC NC NC 194.5 a
0.0 b 		    NC                    
CISD   NC NC NC 194.8 a
0.0 b 		    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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   189.6 a
0.0 b 		NC NC 191.6 a
0.0 b 		192.3 a
0.0 b 		192.8 a
0.0 b 		191.7 a
0.0 b 		189.9 a
0.0 b 		193.8 a
0.0 b 		    NC 192.2 a
0.0 b 		 
0.0 b 		   
QCISD(T)         NC               NC NC        
Coupled Cluster CCD   NC NC NC 190.7 a
0.0 b 		NC NC NC NC NC     NC NC        
CCSD         191.1 a
0.0 b 		       
0.0 b 		    NC 191.7 a
0.0 b 		 
0.0 b 		   
CCSD=FULL        
0.0 b 		       
0.0 b 		     
0.0 b 		       
CCSD(T)         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 cc-pV(T+d)Z 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 182.6 a
0.0 b 		192.3 a
0.0 b 		180.4 a
0.0 b 		192.4 a
0.0 b 		185.9 a
0.0 b 		186.2 a
0.0 b 		    193.8 a
0.0 b
density functional B1B95
0.0 b
0.0 b 		             
B3LYP 194.3 a
0.0 b 		195.8 a
0.0 b 		191.2 a
0.0 b 		194.8 a
0.0 b 		198.1 a
0.0 b 		198.7 a
0.0 b 		    197.8 a
0.0 b
PBEPBE                 199.8 a
0.0 b
Moller Plesset perturbation MP2 190.9 a
0.0 b 		198.9 a
0.0 b 		188.2 a
0.0 b 		198.3 a
0.0 b 		194.9 a
0.0 b 		195.2 a
0.0 b 		    198.7 a
0.0 b
Single point energy calculations (select basis sets)
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
0.0 b
0.0 b
MP2FC// B3LYP/6-31G*
0.0 b
0.0 b
0.0 b
0.0 b
MP2FC// MP2FC/6-31G*  
0.0 b
0.0 b
0.0 b
MP4// HF/6-31G*
0.0 b
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// HF/6-31G*  
0.0 b
0.0 b 		 
CCSD(T)// HF/6-31G*  
0.0 b
0.0 b 		 
CCSD// B3LYP/6-31G*
0.0 b
0.0 b 		   
CCSD(T)// B3LYP/6-31G*
0.0 b
0.0 b 		   
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b 		 
CCSD// MP2FC/6-31G*  
0.0 b
0.0 b
0.0 b
CCSD(T)// MP2FC/6-31G*  
0.0 b
0.0 b
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.