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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 0K enthalpies (kJ mol-1)

Isomers of C6H4F2

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H4F2 367113 orthodifluorobenzene   sketch of orthodifluorobenzene
b C6H4F2 372189 metadifluorobenzene   sketch of metadifluorobenzene
c C6H4F2 540363 1,4-difluorobenzene   sketch of 1,4-difluorobenzene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G2 0.0 a
-12.5 c
G3B3 0.0 a
-12.7 c
CBS-Q 0.0 a
-33.8 c
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 0.0 a
-9.3 c 		0.0 a
-18.3 c 		0.0 a
-18.3 c 		0.0 a
-19.9 c 		0.0 a
-14.7 c 		0.0 a
-14.8 c 		0.0 a
-13.9 c 		0.0 a
-14.5 c 		0.0 a
-14.7 c 		0.0 a
-13.0 c 		  0.0 a
-13.7 c 		0.0 a
-15.1 c 		0.0 a
-13.5 c 		0.0 a
-12.9 c 		0.0 a
-13.1 c 		0.0 a
-12.8 c 		0.0 a
-12.7 c 		0.0 a
-12.8 c
density functional BLYP 0.0 a
-6.7 c 		0.0 a
-13.9 c 		0.0 a
-13.9 c 		0.0 a
-15.9 c 		0.0 a
-13.2 c 		0.0 a
-13.1 c 		0.0 a
-14.4 c 		0.0 a
-14.0 c 		0.0 a
-14.1 c 		0.0 a
-11.8 c 		    0.0 a
-13.8 c 		0.0 a
-13.6 c 		         
B1B95 0.0 a
-8.0 c 		0.0 a
-15.8 c 		0.0 a
-15.8 c 		0.0 a
-17.5 c 		0.0 a
-14.0 c 		0.0 a
2.0 c 		0.0 a
-14.4 c 		0.0 a
-14.4 c 		0.0 a
-14.5 c 		0.0 a
-12.5 c 		    0.0 a
-14.4 c 		0.0 a
-13.8 c 		  0.0 a
-13.6 c 		0.0 a
-13.5 c 		   
B3LYP 0.0 a
-7.5 c 		0.0 a
-15.1 c 		0.0 a
-15.1 c 		0.0 a
-17.0 c 		0.0 a
-13.7 c 		0.0 a
-13.7 c 		0.0 a
-14.5 c 		0.0 a
-14.4 c 		0.0 a
-14.4 c 		0.0 a
-12.3 c 		  0.0 a
-13.6 c 		0.0 a
-14.3 c 		0.0 a
-13.8 c 		0.0 a
-13.6 c 		0.0 a
-13.7 c 		0.0 a
-13.6 c 		0.0 a
-13.5 c 		 
B3LYPultrafine         0.0 a
-13.7 c 		                      0.0 a
-13.5 c 		   
B3PW91 0.0 a
-7.6 c 		0.0 a
-15.4 c 		0.0 a
-15.4 c 		0.0 a
-17.1 c 		0.0 a
-13.7 c 		0.0 a
-13.7 c 		0.0 a
-14.2 c 		0.0 a
-14.2 c 		0.0 a
-14.2 c 		0.0 a
-12.3 c 		    0.0 a
-14.2 c 		0.0 a
-13.5 c 		         
mPW1PW91 0.0 a
-7.9 c 		0.0 a
-15.7 c 		0.0 a
-15.7 c 		0.0 a
-17.3 c 		0.0 a
-13.8 c 		0.0 a
-13.8 c 		0.0 a
-14.1 c 		0.0 a
-14.2 c 		0.0 a
-14.2 c 		0.0 a
-12.3 c 		    0.0 a
-14.3 c 		0.0 a
-13.5 c 		         
M06-2X     0.0 a
-18.0 b
-15.9 c 		  0.0 a
-13.8 c 		                           
PBEPBE 0.0 a
-7.1 c 		0.0 a
-14.2 c 		0.0 a
-14.2 c 		0.0 a
-15.8 c 		0.0 a
-13.0 c 		0.0 a
-12.9 c 		0.0 a
-13.8 c 		0.0 a
-13.7 c 		0.0 a
-13.7 c 		0.0 a
-11.6 c 		    0.0 a
-13.6 c 		0.0 a
-13.1 c 		         
PBE1PBE         0.0 a
-13.7 c 		                           
HSEh1PBE   0.0 a
-15.7 c 		    0.0 a
-13.7 c 		  0.0 a
-14.1 c 		            0.0 a
-13.5 c 		         
TPSSh         0.0 a
-13.3 c 		  0.0 a
-13.9 c 		    0.0 a
-11.8 c 		      0.0 a
-13.2 c 		         
wB97X-D     0.0 a
-16.0 c 		  0.0 a
-14.1 c 		  0.0 a
-14.5 c 		  0.0 a
-14.5 c 		    0.0 a
-13.7 c 		0.0 a
-21.1 c 		0.0 a
-13.5 c 		    0.0 a
-13.2 c 		   
B97D3   0.0 a
-14.4 c 		    0.0 a
-13.0 c 		  0.0 a
-13.7 c 		  0.0 a
-13.6 c 		  0.0 a
-12.5 c 		0.0 a
-15.3 b
-12.6 c 		  0.0 a
-12.9 c 		    0.0 a
-12.8 c 		   
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
-8.0 c 		0.0 a
-15.5 c 		0.0 a
-15.5 c 		0.0 a
-18.1 c 		0.0 a
-14.8 c 		0.0 a
-14.1 c 		0.0 a
-14.1 c 		0.0 a
-13.8 c 		0.0 a
-13.3 c 		0.0 a
-12.7 c 		    0.0 a
-13.8 c 		0.0 a
-13.5 c 		  0.0 a
-13.1 c 		     
MP2=FULL 0.0 a
-8.0 c 		0.0 a
-15.5 c 		0.0 a
-15.5 c 		0.0 a
-18.1 c 		0.0 a
-14.8 c 		0.0 a
-14.0 c 		0.0 a
-14.2 c 		0.0 a
-13.8 c 		0.0 a
-13.4 c 		0.0 a
-12.1 c 		    0.0 a
-13.9 c 		0.0 a
-13.9 c 		  0.0 a
-13.0 c 		     
MP3         0.0 a
-15.0 c 		                           
MP3=FULL         0.0 a
-14.9 c 		  0.0 a
-14.0 c 		                       
B2PLYP         0.0 a
-14.1 c 		                0.0 a
-13.7 c 		         
Configuration interaction CID   0.0 a
-16.7 c 		0.0 a
-16.7 c 		0.0 a
-18.9 c 		0.0 a
-15.0 c 		    0.0 a
-14.3 c 		                     
CISD   0.0 a
-16.7 c 		0.0 a
-16.7 c 		0.0 a
-18.9 c 		0.0 a
-14.9 c 		    0.0 a
-14.3 c 		                     
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
-15.1 c 		0.0 a
-15.1 c 		0.0 a
-17.8 c 		0.0 a
-14.4 c 		0.0 a
-13.7 c 		0.0 a
-14.0 c 		          0.0 a
-13.4 c 		           
Coupled Cluster CCD   0.0 a
-15.2 c 		0.0 a
-15.2 c 		0.0 a
-17.8 c 		0.0 a
-14.7 c 		0.0 a
-13.9 c 		0.0 a
-14.0 c 		0.0 a
-13.7 c 		        0.0 a
-13.6 c 		           
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 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 0.0 a
-21.4 c 		0.0 a
-14.6 c 		0.0 a
-21.1 c 		0.0 a
-14.6 c 		0.0 a
-21.3 c 		0.0 a
-21.4 c 		    0.0 a
-13.0 c
density functional B3LYP 0.0 a
-19.4 c 		0.0 a
-14.5 c 		0.0 a
-19.5 c 		0.0 a
-14.5 c 		0.0 a
-19.4 c 		0.0 a
-19.4 c 		    0.0 a
-13.4 c
PBEPBE                 0.0 a
-12.9 c
Moller Plesset perturbation MP2 0.0 a
-20.3 c 		0.0 a
-15.3 c 		    0.0 a
-20.7 c 		0.0 a
-20.7 c 		    0.0 a
-12.9 c
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.