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Comparison of experiment and theory for rOBr

Species with coordinate rOBr
Species Name
BrO Bromine monoxide
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical AM1 1 0.103
PM3 1 0.057
PM6 1 0.073
composite G2 1 0.061
G3 1 0.061
G3B3 1 0.045
G4 1 0.020
CBS-Q 1 0.058

rms differences (calculated - experiment) in Å
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1 0.133 1 1.227 1 0.140 1 1.184 1 0.061 1 0.061 1 0.051 1 0.062 1 0.062 1 0.010 1 0.046 1 0.077 1 0.026 1 0.021 1 0.056 1 0.024 1 0.021
ROHF   1 1.227 1 0.140 1 1.184 1 0.061 1 0.061 1 0.051 1 0.062 1 0.062   1 0.046 1 0.077 1 0.026 1 0.021 1 0.056 1 0.024 1 0.021
density functional LSDA 1 0.117 1 0.042 1 0.042 1 0.119 1 0.010 1 0.010 1 0.003 1 0.012 1 0.012 1 0.031 1 0.000 1 0.020 1 0.015   1 0.009 1 0.017  
SVWN   1 0.094     1 0.010 1 0.010 1 0.003 1 0.012 1 0.012 1 0.031 1 0.000 1 0.020 1 0.015   1 0.009 1 0.017  
BLYP 1 0.154 1 0.146 1 0.096 1 0.175 2 0.064 1 0.064 1 0.058 1 0.072 1 0.072 1 0.018 1 0.058 1 0.077 1 0.039        
B1B95 1 0.120 1 0.059 1 0.059 1 0.131 1 0.019 1 0.019 1 0.010 1 0.022 1 0.022 1 0.023 1 0.010 1 0.030 1 0.008   1 0.016 1 0.010  
B3LYP 1 0.133 1 0.125 1 0.078 1 0.152 1 0.041 1 0.041 1 0.032 1 0.046 1 0.046 1 0.004 1 0.032 1 0.053 1 0.014 1 0.009 1 0.038 1 0.011 1 0.008
B3LYPultrafine         1 0.041           1 0.032 1 0.054 1 0.015   1 0.038 1 0.015  
B3PW91 1 0.128 1 0.115 1 0.066 1 0.140 1 0.028 1 0.028 1 0.019 1 0.031 1 0.031 1 0.015 1 0.018 1 0.039 1 0.001        
mPW1PW91 1 0.124 1 0.112 1 0.064 1 0.137 1 0.024 1 0.024 1 0.015 1 0.028 1 0.028 1 0.019 1 0.014 1 0.035 1 0.003   1 0.021 1 0.006  
M06-2X 1 0.111 1 0.115 2 0.047 1 0.132 1 0.021 1 0.021 1 0.012 1 0.027 1 0.027 1 0.019 1 0.013 1 0.034 1 0.004   1 0.019 1 0.007  
PBEPBE 1 0.141 1 0.130 1 0.076 1 0.155 1 0.042 1 0.042 1 0.035 1 0.048 1 0.048 1 0.002 1 0.035 1 0.054 1 0.017   1 0.039 1 0.014  
PBEPBEultrafine         1 0.043           1 0.036 1 0.054 1 0.017   1 0.040 1 0.015  
PBE1PBE 1 0.122 1 0.062 1 0.062 1 0.136 2 0.022 1 0.022 1 0.013 1 0.026 1 0.026 1 0.021 1 0.013 1 0.034 1 0.005   1 0.019 1 0.007  
HSEh1PBE 1 0.124 1 0.114 1 0.065 1 0.139 1 0.025 1 0.025 1 0.016 1 0.029 1 0.029 1 0.018 1 0.016 1 0.037 1 0.002   1 0.022 1 0.005  
TPSSh   1 0.127 1 0.078 1 0.150 1 0.040 1 0.038 1 0.032 1 0.043   1 0.003 1 0.030 1 0.050 1 0.016   1 0.035 1 0.009  
wB97X-D     1 0.060   1 0.019   1 0.010   1 0.025   1 0.013 1 0.010 1 0.005     1 0.008  
B97D3   1 0.128     1 0.047       1 0.052             1 0.020  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1 0.099 1 0.084 1 0.068 1 0.085 2 0.032 1 0.035 1 0.027 2 0.027 1 0.030 1 0.021 2 0.020 1 0.042 1 0.010   1 0.028 1 0.015  
MP2=FULL 1 0.099 1 0.084 1 0.068 1 0.084 1 0.033 1 0.033 1 0.024 1 0.030 1 0.030 1 0.033 1 0.020 1 0.041 1 0.014   1 0.026 2 0.022  
ROMP2 1 0.126 1 0.106 1 0.106 1 0.184 1 0.053 1 0.053 1 0.043 1 0.048 1 0.048 1 0.014 1 0.034 1 0.062 1 0.001   1 0.044    
MP3         1 0.053   1 0.051       1 0.038 1 0.058 1 0.011        
MP3=FULL         1 0.048   1 0.040       1 0.038 1 0.058 1 0.007        
MP4   1 0.097     1 0.050       1 0.045   1 0.033 1 0.056 1 0.005   1 0.042 1 0.002  
MP4=FULL   1 0.097     1 0.047       1 0.045     1 0.055 1 0.000   1 0.040 1 0.009  
B2PLYP 1 0.128 1 0.127 1 0.080 1 0.149 1 0.036 1 0.036 1 0.026 1 0.038 1 0.038 1 0.014 1 0.024 1 0.048 1 0.007   1 0.030 1 0.003  
B2PLYP=FULL 1 0.128 1 0.127 1 0.080 1 0.149 1 0.036 1 0.035 1 0.025 1 0.038 1 0.038 1 0.017 1 0.024 1 0.048 1 0.000   1 0.029 1 0.005  
Configuration interaction CID   1 0.098 1 0.082 1 0.103 1 0.051     1 0.046                  
CISD   1 0.134 1 0.093 1 0.158 1 0.053     1 0.048                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1 0.168 1 0.113 1 0.195 1 0.063 1 0.063 1 0.055 1 0.059 1 0.059 1 0.000 1 0.044 1 0.073 1 0.012   1 0.053 1 0.008  
QCISD(T)         1 0.069           1 0.049 1 0.080 1 0.015   1 0.056 1 0.010  
Coupled Cluster CCD   1 0.097 1 0.082 1 0.101 1 0.053 1 0.053 1 0.045 1 0.048 1 0.048 1 0.002 1 0.037 1 0.059 1 0.009   1 0.045 1 0.004  
CCSD         1 0.059           1 0.039 1 0.070 1 0.007 1 0.003 1 0.047 1 0.002 1 0.007
CCSD=FULL         1 0.056           1 0.039 1 0.068 1 0.003 1 0.006 1 0.044 1 0.006  
CCSD(T)         1 0.064           1 0.045 1 0.076 1 0.012 1 0.003 1 0.052 1 0.007 1 0.003
CCSD(T)=FULL         1 0.061           1 0.045 1 0.074 1 0.008     1 0.000  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1 6.818   1 6.114   1 6.712 1 4.540
density functional B3LYP 1 0.159   1 0.158   1 0.168 1 0.155
Moller Plesset perturbation MP2 1 0.079   1 0.080   1 0.089 1 0.080
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.