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Comparison of experiment and theory for aPPP

Species with coordinate aPPP
Species Name
P4 Phosphorus tetramer
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012    
density functional LSDA 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012     0.012 0.012   0.012        
SVWN   0.012     0.012   0.012         0.012                
BLYP 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012     0.012 0.012   0.012        
B1B95 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012     0.012 0.012   0.012        
B3LYP 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012   0.012 0.012 0.012 0.012 0.012   0.012 0.012 0.012    
B3LYPultrafine         0.012                       0.012      
B3PW91   0.012 0.012 0.012 0.012 0.012 0.012 0.012   0.012     0.012 0.012   0.012        
mPW1PW91   0.012   0.012 0.012 0.012 0.012 0.012 0.012 0.012     0.012 0.012   0.012        
M06-2X     0.012   0.012                              
PBEPBE   0.012     0.012 0.012 0.012 0.012 0.012 0.012 0.012     0.012     0.012      
PBEPBEultrafine         0.012                              
PBE1PBE         0.012                              
HSEh1PBE   0.012     0.012   0.012             0.012            
TPSSh         0.012   0.012     0.012       0.012            
wB97X-D     0.012   0.012   0.012   0.012     0.012 0.012 0.012     0.012      
B97D3   0.012     0.012       0.012               0.012      
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2   0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012 0.012   0.012 0.012 0.012 0.012 0.012   0.012 0.012  
MP2=FULL   0.012     0.012 0.012 0.012 0.012         0.012 0.012 0.012 0.012   0.012 0.012  
MP3         0.012   0.012                          
MP3=FULL         0.012   0.012                          
MP4         0.012                              
B2PLYP         0.012                 0.012            
Configuration interaction CID         0.012                              
CISD         0.012                              
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   0.012     0.012     0.012 0.012                      
Coupled Cluster CCD         0.012                              
CCSD         0.012                              
CCSD(T)         0.012               0.012 0.012   0.012 0.012   0.012 0.012
CCSD(T)=FULL         0.012               0.012 0.012   0.012     0.012  
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.012 0.012 0.012 0.012 0.012 0.012
density functional B1B95 0.012 0.012        
B3LYP 0.012 0.012 0.012 0.012 0.012 0.012
Moller Plesset perturbation MP2 0.012 0.012 0.012 0.012 0.012 0.012
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.