Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
NH2CONH2 | Urea |
NH2CONH2+ | Urea cation |
C6H5NH2 | aniline |
CH3NH2 | methyl amine |
CH3NH2+ | methyl amine cation |
CHONH2 | formamide |
CHSNH2 | thioformamide |
N2H4 | Hydrazine |
N2H4+ | hydrazine cation |
NH2CN | cyanamide |
NH3- | Ammonia anion |
NH3 | Ammonia |
NH3+ | ammonia cation |
LiNH2 | lithium amide |
NH2OH | hydroxylamine |
NH2OH+ | Hydroxylamine cation |
NH2- | amino anion |
NH2 | Amino radical |
NH2+ | Amino cation |
NH2SH | Thiohydroxylamine |
BH2NH2 | Boranamine |
NH2F | monofluoroamine |
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 4.413 | 4.013 | 4.413 | 5.814 | 2.214 | 2.014 | 2.210 | 2.314 | 2.114 | 2.014 | 2.213 | 1.51 | 2.314 | 2.313 | 2.114 | 1.911 | 2.013 | 2.214 | 2.110 | 0.82 | 1.77 | 2.113 | ||
ROHF | 2.51 | 2.51 | 5.11 | 0.91 | 0.91 | 1.81 | 1.51 | 0.71 | 1.41 | 1.31 | 0.31 | 1.11 | 1.31 | 0.91 | 1.41 | 1.41 | 0.91 | 1.41 | |||||||
density functional | LSDA | 6.24 | 3.46 | 4.04 | 7.35 | 2.17 | 2.17 | 2.27 | 2.09 | 1.96 | 2.26 | 2.53 | 0.71 | 2.94 | 2.57 | 1.87 | 0.82 | 1.77 | 2.08 | 0.61 | 0.01 | 0.61 | |||
BLYP | 7.613 | 2.313 | 2.712 | 4.113 | 2.313 | 2.514 | 2.013 | 2.112 | 2.213 | 2.614 | 1.89 | 0.11 | 2.110 | 3.312 | 2.112 | 0.51 | 2.212 | 1.910 | 0.01 | 1.87 | 1.67 | ||||
B1B95 | 6.213 | 3.812 | 3.913 | 5.513 | 2.114 | 2.014 | 2.014 | 2.014 | 1.914 | 2.014 | 1.89 | 0.41 | 2.110 | 2.614 | 1.813 | 0.72 | 2.013 | 1.912 | 0.41 | 1.67 | 1.67 | ||||
B3LYP | 6.413 | 2.613 | 3.312 | 4.914 | 2.214 | 2.014 | 2.014 | 2.012 | 1.912 | 2.114 | 2.112 | 0.61 | 2.113 | 2.613 | 1.912 | 1.59 | 1.912 | 1.812 | 1.69 | 0.42 | 1.67 | 1.67 | |||
B3LYPultrafine | 5.71 | 2.69 | 3.81 | 9.51 | 2.214 | 1.69 | 1.910 | 1.69 | 0.21 | 1.78 | 1.99 | 0.81 | 2.210 | 2.611 | 2.013 | 0.11 | 2.011 | 2.114 | 0.61 | 1.67 | 1.67 | ||||
B3PW91 | 6.412 | 2.913 | 3.512 | 5.712 | 2.114 | 1.913 | 2.013 | 2.013 | 1.913 | 2.014 | 1.89 | 0.31 | 2.110 | 2.513 | 1.912 | 0.01 | 2.012 | 2.211 | 0.31 | 1.67 | 1.57 | ||||
mPW1PW91 | 6.212 | 3.013 | 3.612 | 5.713 | 2.114 | 1.913 | 1.912 | 2.013 | 1.914 | 2.014 | 1.89 | 0.41 | 2.211 | 2.513 | 1.612 | 0.01 | 2.012 | 2.011 | 0.41 | 1.67 | 1.67 | ||||
M06-2X | 5.710 | 3.310 | 3.912 | 5.811 | 2.014 | 1.911 | 2.211 | 2.111 | 2.011 | 1.911 | 1.712 | 0.41 | 2.111 | 2.410 | 2.011 | 0.21 | 1.910 | 2.111 | 0.51 | 1.57 | 1.67 | ||||
PBEPBE | 7.612 | 2.313 | 2.912 | 4.613 | 2.414 | 2.314 | 2.014 | 2.114 | 2.114 | 2.514 | 2.111 | 0.41 | 2.110 | 3.114 | 2.114 | 1.62 | 2.211 | 2.111 | 1.42 | 1.12 | 1.97 | 1.67 | |||
PBEPBEultrafine | 7.51 | 2.09 | 2.31 | 9.21 | 2.413 | 1.89 | 1.79 | 1.69 | 1.21 | 2.08 | 1.79 | 0.21 | 2.110 | 3.111 | 2.211 | 0.81 | 2.211 | 2.111 | 0.41 | 1.97 | 1.67 | ||||
PBE1PBE | 6.310 | 3.711 | 3.711 | 6.010 | 2.114 | 2.111 | 2.211 | 2.111 | 2.011 | 2.011 | 1.89 | 0.31 | 2.111 | 2.511 | 2.011 | 0.11 | 2.011 | 2.011 | 0.31 | 1.67 | 1.57 | ||||
HSEh1PBE | 6.310 | 2.812 | 3.910 | 6.010 | 2.114 | 1.911 | 2.114 | 2.111 | 2.011 | 2.011 | 1.89 | 0.41 | 2.111 | 2.511 | 1.914 | 0.01 | 2.011 | 2.011 | 0.41 | 1.67 | 1.57 | ||||
TPSSh | 6.49 | 1.910 | 3.010 | 4.510 | 2.114 | 2.210 | 2.114 | 2.210 | 1.79 | 2.114 | 1.79 | 2.110 | 3.010 | 2.014 | 1.58 | 2.110 | 2.110 | 1.58 | 1.87 | 1.67 | |||||
wB97X-D | 5.49 | 3.89 | 4.013 | 6.69 | 2.014 | 1.59 | 2.214 | 1.79 | 2.014 | 1.59 | 1.89 | 2.214 | 2.314 | 2.014 | 1.68 | 1.79 | 2.114 | 1.78 | 1.57 | 1.67 | |||||
B97D3 | 7.19 | 2.113 | 3.19 | 4.79 | 2.314 | 1.99 | 2.114 | 1.69 | 2.114 | 1.99 | 2.114 | 2.014 | 2.79 | 2.214 | 1.58 | 1.99 | 2.014 | 1.58 | 1.97 | 1.611 | |||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 6.912 | 2.313 | 2.712 | 4.213 | 2.013 | 2.213 | 2.313 | 2.013 | 2.413 | 2.214 | 1.79 | 0.21 | 2.213 | 3.313 | 2.014 | 1.510 | 2.113 | 2.114 | 1.69 | 2.71 | 0.71 | 0.82 | 1.77 | 1.57 |
MP2=FULL | 6.712 | 2.313 | 2.712 | 4.613 | 2.113 | 2.013 | 2.112 | 2.012 | 2.112 | 2.013 | 1.79 | 0.41 | 2.310 | 3.012 | 1.914 | 1.510 | 2.211 | 1.913 | 1.68 | 2.71 | 0.61 | 0.82 | 1.87 | 1.67 | |
ROMP2 | 5.51 | 1.01 | 1.01 | 3.71 | 0.11 | 0.61 | 0.51 | 0.91 | 1.41 | 0.91 | 0.11 | 0.71 | 2.31 | 0.81 | 0.61 | 0.61 | 0.21 | ||||||||
MP3 | 6.31 | 3.31 | 3.31 | 7.11 | 2.313 | 0.61 | 1.812 | 0.51 | 0.71 | 1.21 | 1.88 | 0.21 | 2.410 | 3.010 | 2.110 | 0.11 | 0.41 | 0.11 | 0.31 | 1.64 | 1.73 | ||||
MP3=FULL | 2.59 | 2.99 | 4.79 | 2.114 | 1.59 | 2.214 | 1.79 | 1.79 | 1.59 | 1.97 | 2.410 | 3.010 | 2.010 | 1.89 | 1.79 | 1.74 | 1.44 | ||||||||
MP4 | 8.02 | 2.012 | 2.62 | 5.92 | 2.312 | 1.01 | 0.91 | 0.94 | 2.412 | 1.72 | 1.78 | 0.21 | 2.510 | 3.310 | 2.310 | 0.51 | 2.311 | 2.111 | 0.21 | 1.74 | 1.54 | ||||
MP4=FULL | 6.41 | 2.111 | 2.61 | 6.61 | 2.410 | 0.91 | 1.01 | 0.21 | 2.510 | 1.51 | 1.78 | 0.01 | 0.21 | 3.310 | 2.111 | 0.41 | 2.411 | 2.111 | 0.01 | 1.94 | 1.44 | ||||
B2PLYP | 5.59 | 2.610 | 3.510 | 5.010 | 2.013 | 1.510 | 2.010 | 1.69 | 1.710 | 2.011 | 1.89 | 0.51 | 1.910 | 2.19 | 2.014 | 0.01 | 1.79 | 1.912 | 0.51 | 1.67 | 1.67 | ||||
B2PLYP=FULL | 5.59 | 2.810 | 3.510 | 5.010 | 1.69 | 1.510 | 2.110 | 1.69 | 1.710 | 1.610 | 1.89 | 1.910 | 2.19 | 1.710 | 1.79 | 1.810 | 1.67 | 1.67 | |||||||
B2PLYP=FULLultrafine | 5.59 | 2.69 | 3.69 | 5.39 | 1.710 | 1.59 | 2.09 | 1.69 | 1.69 | 1.59 | 1.89 | 1.99 | 2.19 | 1.510 | 1.79 | 1.98 | 1.67 | 1.67 | |||||||
Configuration interaction | CID | 6.31 | 2.412 | 2.812 | 4.412 | 2.012 | 1.62 | 2.52 | 2.111 | 0.51 | 0.82 | 1.89 | 0.41 | 0.61 | 2.28 | 1.78 | 0.11 | 0.21 | 0.31 | 0.51 | 1.56 | 1.36 | |||
CISD | 10.52 | 2.312 | 2.712 | 4.312 | 2.012 | 2.21 | 2.42 | 2.111 | 0.61 | 0.82 | 1.89 | 0.31 | 0.51 | 2.38 | 1.78 | 0.11 | 0.31 | 0.21 | 0.41 | 1.56 | 1.36 | ||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 8.32 | 2.012 | 2.312 | 4.012 | 2.313 | 2.112 | 2.112 | 2.112 | 2.312 | 2.012 | 1.79 | 0.01 | 2.410 | 3.112 | 2.012 | 0.21 | 2.211 | 2.111 | 0.11 | 1.76 | 1.36 | |||
QCISD(T) | 6.61 | 2.41 | 2.41 | 6.41 | 2.212 | 1.12 | 0.62 | 1.59 | 1.32 | 1.61 | 1.69 | 0.21 | 2.410 | 3.411 | 2.211 | 0.51 | 2.312 | 2.111 | 0.11 | 1.97 | 1.67 | ||||
QCISD(T)=FULL | 1.69 | 1.89 | 1.78 | 2.69 | 1.69 | 1.66 | 1.89 | 1.69 | 1.67 | 1.76 | 1.66 | ||||||||||||||
QCISD(TQ) | 6.61 | 2.51 | 2.51 | 6.41 | 1.04 | 1.01 | 1.54 | 0.11 | 1.11 | 1.61 | 1.43 | 0.21 | 0.11 | 2.34 | 0.93 | 0.52 | 1.14 | 0.42 | 0.32 | 1.11 | 0.51 | ||||
QCISD(TQ)=FULL | 1.04 | 1.54 | 1.72 | 2.34 | 1.14 | 0.42 | 1.14 | 0.12 | 0.22 | 1.11 | 0.21 | ||||||||||||||
Coupled Cluster | CCD | 8.42 | 2.112 | 2.412 | 4.112 | 2.213 | 2.112 | 2.112 | 2.112 | 2.312 | 2.112 | 1.79 | 0.11 | 2.410 | 3.112 | 2.012 | 0.11 | 2.212 | 2.012 | 0.21 | 1.45 | 1.35 | |||
CCSD | 6.61 | 2.81 | 2.81 | 6.61 | 2.011 | 1.68 | 1.88 | 1.69 | 1.88 | 2.010 | 1.79 | 0.01 | 2.410 | 3.110 | 2.110 | 1.59 | 2.311 | 2.111 | 1.66 | 1.77 | 1.67 | ||||
CCSD=FULL | 6.61 | 2.81 | 2.81 | 6.61 | 2.110 | 0.71 | 1.11 | 0.31 | 0.71 | 2.111 | 1.68 | 0.21 | 2.410 | 3.110 | 2.011 | 1.78 | 2.310 | 2.111 | 1.44 | 1.76 | 1.66 | ||||
CCSD(T) | 6.61 | 2.51 | 2.51 | 6.41 | 2.212 | 1.69 | 1.89 | 1.59 | 1.810 | 1.69 | 1.69 | 0.11 | 1.89 | 2.710 | 2.211 | 1.68 | 2.312 | 1.69 | 1.58 | 3.11 | 1.01 | 1.97 | 1.67 | ||
CCSD(T)=FULL | 6.61 | 2.51 | 2.51 | 6.51 | 1.610 | 1.01 | 0.91 | 0.11 | 1.01 | 1.51 | 1.69 | 0.01 | 1.89 | 2.68 | 2.010 | 1.59 | 2.311 | 2.010 | 1.58 | 3.11 | 0.91 | 1.76 | 1.66 | ||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.613 | 2.313 | 5.113 | 2.413 | 6.013 | 6.013 | 2.314 | ||
ROHF | 1.31 | |||||||||
density functional | LSDA | 13.31 | 0.41 | 9.51 | 0.61 | 13.31 | 13.31 | 2.71 | ||
BLYP | 9.61 | 0.81 | 7.51 | 0.81 | 9.61 | 9.51 | 1.88 | |||
B1B95 | 7.18 | 2.38 | 9.71 | 0.11 | 11.11 | 10.91 | 1.78 | |||
B3LYP | 5.412 | 2.313 | 4.712 | 2.313 | 5.613 | 5.513 | 2.013 | |||
B3LYPultrafine | 10.11 | 0.21 | 8.21 | 0.31 | 10.51 | 10.41 | 1.78 | |||
B3PW91 | 10.81 | 0.11 | 8.71 | 0.21 | 11.01 | 10.81 | 1.78 | |||
mPW1PW91 | 10.91 | 0.11 | 8.71 | 0.11 | 10.91 | 10.81 | 1.78 | |||
M06-2X | 13.31 | 0.91 | 11.91 | 0.91 | 11.71 | 11.61 | 1.78 | |||
PBEPBE | 10.91 | 0.71 | 8.31 | 0.71 | 10.41 | 10.31 | 2.013 | |||
PBEPBEultrafine | 10.91 | 0.71 | 8.31 | 0.71 | 10.41 | 10.31 | 1.78 | |||
PBE1PBE | 11.01 | 0.01 | 8.81 | 0.11 | 10.91 | 10.81 | 1.78 | |||
HSEh1PBE | 10.81 | 0.11 | 8.71 | 0.21 | 11.01 | 10.91 | 1.78 | |||
TPSSh | 1.78 | |||||||||
wB97X-D | 6.89 | 1.89 | 6.19 | 1.79 | 7.09 | 6.99 | 1.78 | |||
B97D3 | 1.78 | |||||||||
Moller Plesset perturbation | MP2 | 4.213 | 2.513 | 4.013 | 2.513 | 4.613 | 4.613 | 2.014 | ||
MP2=FULL | 7.51 | 0.21 | 6.61 | 0.01 | 8.11 | 8.01 | 1.68 | |||
ROMP2 | 0.61 | |||||||||
MP3 | 6.81 | 0.51 | 6.21 | 0.11 | 7.51 | 7.41 | 1.96 | |||
MP3=FULL | 1.96 | |||||||||
MP4 | 6.51 | 0.81 | 5.81 | 0.51 | 7.21 | 7.11 | 2.14 | |||
MP4=FULL | 6.51 | 0.81 | 5.81 | 0.51 | 7.21 | 7.11 | 1.96 | |||
B2PLYP | 8.91 | 0.21 | 7.51 | 0.21 | 9.41 | 9.31 | 1.68 | |||
B2PLYP=FULL | 1.68 | |||||||||
B2PLYP=FULLultrafine | 1.68 | |||||||||
Configuration interaction | CID | 6.61 | 0.51 | 6.11 | 0.21 | 7.31 | 7.31 | 1.87 | ||
CISD | 6.61 | 0.51 | 6.11 | 0.21 | 7.31 | 7.31 | 1.87 | |||
Quadratic configuration interaction | QCISD | 6.31 | 0.71 | 5.81 | 0.41 | 7.11 | 7.01 | 1.87 | ||
QCISD(T) | 6.31 | 0.81 | 5.71 | 0.51 | 7.01 | 6.91 | 1.76 | |||
QCISD(T)=FULL | 1.87 | |||||||||
QCISD(TQ) | 6.21 | 0.91 | 5.71 | 0.51 | 6.91 | 6.91 | 1.52 | |||
QCISD(TQ)=FULL | 0.81 | |||||||||
Coupled Cluster | CCD | 6.31 | 0.71 | 5.91 | 0.31 | 7.11 | 7.01 | 1.87 | ||
CCSD | 6.31 | 0.71 | 5.81 | 0.41 | 7.01 | 7.01 | 1.87 | |||
CCSD=FULL | 6.31 | 0.71 | 5.81 | 0.41 | 7.11 | 7.01 | 1.87 | |||
CCSD(T) | 6.31 | 0.81 | 5.71 | 0.51 | 7.01 | 6.91 | 1.87 | |||
CCSD(T)=FULL | 6.31 | 0.81 | 5.71 | 0.51 | 7.01 | 6.91 | 1.76 |