Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name |
---|---|
LiOH | lithium hydroxide |
Li2O | dilithium oxide |
LiO | lithium oxide |
semi-empirical | AM1 | 3 0.142 |
---|---|---|
PM3 | 1 0.005 | |
PM6 | 3 0.063 | |
composite | G2 | 2 0.059 |
G3 | 2 0.059 | |
G3B3 | 2 0.012 | |
G3MP2 | 2 0.011 | |
G4 | 3 0.014 | |
CBS-Q | 2 0.055 |
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 | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3 0.109 | 3 0.084 | 3 0.084 | 3 0.044 | 3 0.049 | 3 0.048 | 3 0.044 | 3 0.061 | 3 0.009 | 3 0.049 | 3 0.058 | 3 0.013 | 3 0.015 | 3 0.008 | 3 0.012 | 3 0.010 | 3 0.008 | 3 0.010 | 1 0.013 | 3 0.008 |
ROHF | 1 0.020 | 1 0.020 | 1 0.028 | 1 0.008 | 1 0.008 | 1 0.006 | 1 0.010 | 1 0.010 | 1 0.019 | 1 0.017 | 1 0.011 | 1 0.015 | 1 0.008 | 1 0.010 | 1 0.014 | 1 0.014 | |||||
density functional | LSDA | 3 0.161 | 3 0.033 | 3 0.033 | 3 0.017 | 3 0.009 | 3 0.009 | 3 0.009 | 3 0.016 | 3 0.015 | 3 0.007 | 2 0.009 | 3 0.014 | 3 0.013 | 3 0.013 | 3 0.006 | 3 0.011 | 1 0.018 | |||
BLYP | 3 0.072 | 3 0.021 | 3 0.021 | 3 0.031 | 2 0.011 | 3 0.025 | 3 0.043 | 3 0.053 | 3 0.015 | 3 0.020 | 2 0.017 | 3 0.032 | 3 0.030 | 3 0.014 | 3 0.031 | 3 0.017 | 1 0.008 | ||||
B1B95 | 3 0.089 | 3 0.031 | 3 0.031 | 3 0.022 | 3 0.015 | 3 0.015 | 1 0.020 | 3 0.019 | 3 0.019 | 3 0.014 | 2 0.003 | 3 0.021 | 3 0.018 | 3 0.003 | 1 0.015 | 2 0.021 | 1 0.004 | ||||
B3LYP | 3 0.087 | 3 0.080 | 3 0.080 | 3 0.048 | 3 0.052 | 3 0.052 | 3 0.043 | 3 0.059 | 3 0.008 | 3 0.050 | 3 0.003 | 3 0.020 | 3 0.018 | 3 0.005 | 3 0.006 | 3 0.017 | 3 0.003 | 3 0.003 | 1 0.006 | ||
B3LYPultrafine | 3 0.027 | 3 0.013 | 3 0.013 | 3 0.020 | 3 0.008 | 1 0.001 | 2 0.004 | 3 0.020 | 3 0.018 | 3 0.005 | 3 0.017 | 3 0.018 | 1 0.006 | ||||||||
B3PW91 | 3 0.084 | 3 0.076 | 3 0.076 | 3 0.044 | 3 0.048 | 3 0.048 | 3 0.042 | 3 0.056 | 3 0.006 | 3 0.047 | 2 0.006 | 3 0.023 | 3 0.022 | 3 0.005 | 3 0.020 | 2 0.004 | 1 0.003 | ||||
mPW1PW91 | 3 0.088 | 3 0.079 | 3 0.026 | 3 0.021 | 3 0.050 | 3 0.050 | 3 0.043 | 3 0.059 | 3 0.006 | 3 0.008 | 2 0.002 | 3 0.019 | 3 0.019 | 3 0.004 | 3 0.016 | 3 0.002 | 1 0.007 | ||||
M06-2X | 3 0.101 | 3 0.028 | 2 0.033 | 3 0.015 | 3 0.008 | 3 0.008 | 3 0.012 | 3 0.010 | 3 0.009 | 3 0.004 | 3 0.004 | 3 0.016 | 3 0.013 | 3 0.005 | 3 0.010 | 3 0.003 | 1 0.010 | ||||
PBEPBE | 3 0.072 | 3 0.021 | 3 0.021 | 3 0.032 | 3 0.026 | 3 0.025 | 3 0.033 | 3 0.014 | 3 0.014 | 3 0.020 | 3 0.015 | 3 0.031 | 3 0.031 | 3 0.013 | 3 0.030 | 3 0.015 | 1 0.007 | ||||
PBEPBEultrafine | 3 0.021 | 3 0.026 | 3 0.026 | 3 0.034 | 3 0.014 | 1 0.007 | 2 0.015 | 3 0.030 | 3 0.031 | 3 0.012 | 3 0.030 | 3 0.014 | 1 0.007 | ||||||||
PBE1PBE | 3 0.089 | 3 0.027 | 3 0.027 | 3 0.020 | 3 0.013 | 3 0.013 | 3 0.018 | 3 0.008 | 3 0.007 | 3 0.008 | 2 0.002 | 3 0.018 | 3 0.019 | 3 0.005 | 3 0.016 | 3 0.002 | 1 0.008 | ||||
HSEh1PBE | 3 0.088 | 3 0.027 | 3 0.027 | 3 0.020 | 3 0.013 | 3 0.013 | 3 0.019 | 3 0.008 | 3 0.007 | 3 0.008 | 2 0.003 | 3 0.019 | 3 0.019 | 3 0.004 | 3 0.016 | 3 0.002 | 1 0.007 | ||||
TPSSh | 2 0.096 | 3 0.024 | 3 0.024 | 3 0.024 | 3 0.017 | 3 0.018 | 3 0.019 | 3 0.009 | 2 0.010 | 3 0.013 | 2 0.006 | 3 0.023 | 3 0.023 | 3 0.017 | 2 0.006 | 3 0.020 | 3 0.006 | 2 0.004 | 1 0.001 | ||
wB97X-D | 2 0.099 | 2 0.026 | 3 0.023 | 2 0.018 | 3 0.017 | 2 0.020 | 3 0.023 | 2 0.011 | 3 0.016 | 2 0.017 | 2 0.015 | 3 0.015 | 3 0.023 | 3 0.017 | 2 0.008 | 2 0.027 | 3 0.017 | 2 0.009 | |||
B97D3 | 2 0.079 | 3 0.020 | 2 0.023 | 2 0.034 | 3 0.029 | 2 0.036 | 3 0.035 | 2 0.024 | 3 0.022 | 2 0.030 | 3 0.023 | 3 0.043 | 2 0.040 | 3 0.022 | 2 0.021 | 2 0.040 | 3 0.028 | 2 0.022 | 3 0.027 | ||
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 | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 3 0.105 | 3 0.079 | 3 0.079 | 3 0.050 | 3 0.031 | 3 0.051 | 3 0.048 | 3 0.023 | 3 0.020 | 3 0.049 | 3 0.050 | 3 0.034 | 3 0.041 | 3 0.025 | 3 0.024 | 3 0.049 | 3 0.028 | 3 0.027 | 1 0.012 | |
MP2=FULL | 3 0.104 | 3 0.080 | 3 0.029 | 3 0.044 | 3 0.028 | 3 0.051 | 3 0.049 | 3 0.060 | 3 0.017 | 3 0.025 | 2 0.022 | 3 0.032 | 3 0.038 | 3 0.022 | 3 0.013 | 3 0.024 | 3 0.013 | 3 0.009 | 1 0.003 | ||
ROMP2 | 1 0.066 | 1 0.002 | 1 0.002 | 1 0.050 | 1 0.028 | 1 0.028 | 1 0.040 | 1 0.006 | 1 0.006 | 1 0.026 | 1 0.043 | 1 0.035 | 1 0.015 | 1 0.045 | 1 0.012 | ||||||
MP3 | 3 0.021 | 3 0.015 | 2 0.009 | 3 0.025 | 3 0.027 | 3 0.006 | 1 0.004 | ||||||||||||||
MP3=FULL | 2 0.033 | 2 0.033 | 2 0.019 | 3 0.012 | 2 0.014 | 3 0.016 | 2 0.011 | 2 0.008 | 2 0.006 | 2 0.002 | 3 0.023 | 3 0.024 | 3 0.005 | 2 0.006 | 2 0.010 | 1 0.006 | |||||
MP4 | 2 0.022 | 2 0.050 | 2 0.067 | 2 0.006 | 1 0.021 | 2 0.036 | 2 0.032 | 2 0.013 | 2 0.046 | 2 0.025 | 1 0.013 | ||||||||||
MP4=FULL | 2 0.023 | 2 0.022 | 2 0.005 | 1 0.009 | 2 0.030 | 2 0.004 | 2 0.010 | 2 0.004 | 1 0.003 | ||||||||||||
B2PLYP | 3 0.088 | 3 0.026 | 3 0.026 | 3 0.028 | 3 0.021 | 3 0.021 | 3 0.028 | 3 0.012 | 3 0.011 | 3 0.016 | 2 0.013 | 3 0.023 | 3 0.026 | 3 0.019 | 3 0.026 | 3 0.012 | 1 0.002 | ||||
B2PLYP=FULL | 3 0.088 | 3 0.025 | 3 0.026 | 3 0.028 | 3 0.020 | 3 0.019 | 3 0.020 | 3 0.012 | 3 0.011 | 3 0.014 | 2 0.010 | 3 0.022 | 3 0.025 | 3 0.009 | 3 0.019 | 3 0.006 | 1 0.005 | ||||
B2PLYP=FULLultrafine | 2 0.099 | 2 0.031 | 2 0.031 | 2 0.024 | 3 0.020 | 2 0.022 | 2 0.022 | 2 0.014 | 2 0.013 | 2 0.015 | 2 0.010 | 2 0.015 | 3 0.025 | 3 0.008 | 2 0.021 | 3 0.006 | |||||
Configuration interaction | CID | 1 0.067 | 3 0.025 | 3 0.025 | 3 0.033 | 3 0.018 | 3 0.018 | 2 0.010 | 1 0.015 | 1 0.002 | 1 0.002 | ||||||||||
CISD | 1 0.061 | 3 0.024 | 3 0.024 | 3 0.037 | 3 0.020 | 3 0.009 | 2 0.011 | 1 0.016 | 1 0.002 | 1 0.004 | |||||||||||
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 | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1 0.050 | 3 0.077 | 3 0.025 | 3 0.047 | 3 0.048 | 3 0.033 | 3 0.044 | 3 0.057 | 3 0.015 | 3 0.026 | 2 0.020 | 3 0.031 | 3 0.039 | 3 0.016 | 3 0.042 | 3 0.021 | 1 0.009 | |||
QCISD(T) | 2 0.050 | 3 0.057 | 1 0.017 | 2 0.036 | 2 0.032 | 2 0.012 | 2 0.043 | 2 0.022 | 1 0.012 | ||||||||||||
QCISD(T)=FULL | 2 0.022 | 2 0.011 | 1 0.005 | 2 0.030 | 2 0.004 | 2 0.007 | 2 0.008 | 2 0.003 | 2 0.012 | 1 0.002 | |||||||||||
QCISD(TQ) | 2 0.025 | 2 0.038 | 1 0.015 | 2 0.030 | 2 0.011 | 2 0.010 | 2 0.041 | 2 0.020 | 2 0.015 | ||||||||||||
QCISD(TQ)=FULL | 2 0.020 | 2 0.010 | 1 0.004 | 2 0.028 | 2 0.003 | 2 0.008 | 2 0.006 | 2 0.003 | 1 0.008 | ||||||||||||
Coupled Cluster | CCD | 1 0.064 | 3 0.025 | 3 0.025 | 3 0.036 | 3 0.020 | 3 0.025 | 3 0.034 | 3 0.058 | 3 0.008 | 3 0.021 | 2 0.015 | 3 0.027 | 3 0.031 | 3 0.011 | 3 0.036 | 3 0.016 | 1 0.005 | |||
CCSD | 3 0.047 | 2 0.070 | 3 0.023 | 2 0.017 | 3 0.029 | 3 0.034 | 3 0.013 | 3 0.010 | 3 0.038 | 3 0.018 | 3 0.013 | 1 0.007 | |||||||||
CCSD=FULL | 3 0.024 | 3 0.015 | 2 0.006 | 3 0.028 | 3 0.032 | 3 0.005 | 3 0.009 | 3 0.010 | 3 0.004 | 3 0.015 | 1 0.002 | ||||||||||
CCSD(T) | 2 0.051 | 2 0.050 | 1 0.036 | 2 0.068 | 1 0.003 | 1 0.015 | 2 0.019 | 2 0.036 | 2 0.031 | 2 0.011 | 2 0.011 | 2 0.042 | 2 0.021 | 2 0.016 | 1 0.011 | ||||||
CCSD(T)=FULL | 2 0.021 | 1 0.005 | 2 0.034 | 2 0.029 | 2 0.003 | 2 0.007 | 2 0.007 | 2 0.003 | 2 0.013 | 1 0.002 | |||||||||||
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 | cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3 0.097 | 3 0.071 | 3 0.037 | 3 0.037 | 3 0.038 | 3 0.039 | 3 0.021 | ||
density functional | LSDA | 1 0.020 | ||||||||
BLYP | 1 0.003 | |||||||||
B1B95 | 2 0.047 | 2 0.084 | 1 0.006 | |||||||
B3LYP | 3 0.094 | 3 0.076 | 3 0.020 | 3 0.017 | 3 0.033 | 3 0.033 | 3 0.018 | |||
B3LYPultrafine | 1 0.008 | |||||||||
B3PW91 | 1 0.004 | |||||||||
mPW1PW91 | 1 0.008 | |||||||||
M06-2X | 1 0.006 | |||||||||
PBEPBE | 3 0.018 | |||||||||
PBEPBEultrafine | 1 0.001 | |||||||||
PBE1PBE | 1 0.009 | |||||||||
HSEh1PBE | 1 0.009 | |||||||||
TPSSh | 1 0.007 | |||||||||
wB97X-D | 2 0.054 | 2 0.048 | 2 0.030 | 2 0.023 | 2 0.029 | 2 0.025 | 1 0.005 | |||
B97D3 | 1 0.013 | |||||||||
Moller Plesset perturbation | MP2 | 3 0.116 | 3 0.090 | 3 0.019 | 3 0.018 | 3 0.050 | 3 0.047 | 3 0.025 | ||
MP2=FULL | 1 0.003 | |||||||||
MP3 | 1 0.003 | |||||||||
MP3=FULL | 1 0.006 | |||||||||
MP4 | 1 0.010 | |||||||||
MP4=FULL | 1 0.001 | |||||||||
B2PLYP | 1 0.003 | |||||||||
B2PLYP=FULL | 1 0.006 | |||||||||
B2PLYP=FULLultrafine | 1 0.006 | |||||||||
Configuration interaction | CID | 1 0.002 | ||||||||
CISD | 1 0.003 | |||||||||
Quadratic configuration interaction | QCISD | 1 0.006 | ||||||||
QCISD(T) | 1 0.008 | |||||||||
QCISD(T)=FULL | 1 0.001 | |||||||||
QCISD(TQ) | 1 0.007 | |||||||||
QCISD(TQ)=FULL | 1 0.001 | |||||||||
Coupled Cluster | CCD | 1 0.005 | ||||||||
CCSD | 1 0.006 | |||||||||
CCSD=FULL | 1 0.003 | |||||||||
CCSD(T) | 1 0.007 | |||||||||
CCSD(T)=FULL | 1 0.001 |