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 |
C3H7NO | dimethylformamide |
HCN- | Hydrogen cyanide anion |
HCN | Hydrogen cyanide |
HCN+ | hydrogen cyanide cation |
CHONH2 | formamide |
CH2NOH | formaldoxime |
N(CH3)3 | Trimethylamine |
CH3NO2 | Methane, nitro- |
C4H5N | Pyrrole |
CHSNH2 | thioformamide |
CH3NHCH3 | Dimethylamine |
C2H5N | Aziridine |
C3H4N2 | 1H-Pyrazole |
C3H3NO | Isoxazole |
C3H3NO | Oxazole |
C2H3N3 | 1H-1,2,4-Triazole |
C4H4N2 | Pyridazine |
C4H4N2 | 1,3-Diazine |
C4H4N2 | Pyrazine |
CH3NC | methyl isocyanide |
CH3NO | nitrosomethane |
CH2NH | Methanimine |
CH2NH+ | Methanimine cation |
C2H6N2O2 | Dimethylnitroamine |
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-pCVDZ | cc-pCVTZ | cc-pCVQZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.925 | 2.228 | 2.228 | 2.128 | 2.328 | 2.328 | 1.413 | 2.328 | 2.328 | 2.328 | 2.520 | 2.328 | 2.427 | 2.328 | 1.317 | 2.328 | 2.328 | 1.511 | 0.85 | 0.53 | 2.328 | |||
density functional | LSDA | 4.47 | 3.013 | 3.68 | 3.67 | 3.414 | 3.013 | 3.013 | 3.112 | 3.013 | 2.813 | 0.75 | 3.013 | 3.013 | 3.013 | 0.78 | 0.01 | ||||||||
BLYP | 1.625 | 2.828 | 2.025 | 2.528 | 2.627 | 2.628 | 2.428 | 1.524 | 2.527 | 2.628 | 0.95 | 1.011 | 2.627 | 2.527 | 2.323 | 0.910 | 1.13 | 1.13 | |||||||
B1B95 | 2.927 | 2.628 | 2.628 | 2.228 | 2.428 | 2.528 | 2.328 | 2.428 | 2.428 | 2.527 | 0.75 | 0.811 | 2.528 | 2.427 | 2.427 | 1.519 | 0.93 | 0.83 | |||||||
B3LYP | 1.525 | 2.628 | 2.628 | 2.228 | 2.528 | 2.528 | 2.328 | 2.427 | 1.714 | 2.528 | 2.519 | 2.427 | 2.527 | 2.427 | 1.910 | 1.321 | 2.427 | 0.88 | 0.85 | 0.93 | 0.93 | ||||
B3LYPultrafine | 1.411 | 2.528 | 0.911 | 1.117 | 0.911 | 1.05 | 0.75 | 0.811 | 1.012 | 1.024 | 0.712 | 2.428 | 0.93 | 0.93 | |||||||||||
B3PW91 | 2.614 | 2.628 | 2.628 | 2.228 | 2.528 | 2.528 | 1.325 | 2.428 | 1.715 | 2.528 | 0.85 | 0.911 | 2.528 | 2.527 | 2.323 | 0.816 | 0.01 | 0.93 | 0.93 | ||||||
mPW1PW91 | 2.514 | 2.528 | 2.116 | 2.228 | 2.428 | 2.528 | 2.328 | 2.428 | 2.428 | 2.528 | 0.75 | 0.812 | 2.528 | 1.423 | 2.225 | 0.712 | 0.93 | 0.93 | |||||||
M06-2X | 1.311 | 1.311 | 2.427 | 1.012 | 2.428 | 0.812 | 0.712 | 0.812 | 0.712 | 0.718 | 0.57 | 0.712 | 0.811 | 0.618 | 0.711 | 0.618 | 0.83 | 0.73 | |||||||
PBEPBE | 2.914 | 2.828 | 2.515 | 1.815 | 2.628 | 2.628 | 2.428 | 2.528 | 2.528 | 2.628 | 0.96 | 1.011 | 2.726 | 2.528 | 0.912 | 0.820 | 0.85 | 1.23 | 1.13 | ||||||
PBEPBEultrafine | 1.611 | 2.425 | 1.111 | 1.011 | 1.011 | 1.35 | 0.95 | 1.011 | 1.212 | 0.912 | 0.912 | 0.912 | 0.01 | 1.23 | 1.13 | ||||||||||
PBE1PBE | 1.411 | 1.412 | 1.412 | 1.112 | 2.528 | 0.912 | 0.812 | 0.812 | 0.812 | 0.912 | 0.75 | 0.812 | 0.912 | 0.712 | 0.712 | 0.712 | 0.93 | 0.93 | |||||||
HSEh1PBE | 1.411 | 2.728 | 1.412 | 1.112 | 2.226 | 0.912 | 2.428 | 0.812 | 0.812 | 0.912 | 0.75 | 0.812 | 0.912 | 2.428 | 0.712 | 0.712 | 0.93 | 0.93 | |||||||
TPSSh | 1.75 | 1.511 | 1.511 | 1.211 | 2.528 | 1.011 | 2.428 | 0.911 | 1.15 | 2.922 | 0.95 | 0.911 | 1.011 | 2.428 | 1.04 | 0.811 | 0.811 | 1.04 | 1.03 | 1.03 | |||||
wB97X-D | 1.59 | 1.29 | 2.628 | 1.09 | 2.428 | 0.99 | 2.226 | 0.99 | 2.428 | 0.99 | 0.75 | 2.226 | 2.226 | 2.226 | 0.88 | 0.79 | 2.226 | 0.76 | 0.01 | 0.83 | 0.83 | ||||
B97D3 | 1.95 | 3.024 | 1.85 | 1.45 | 2.824 | 1.35 | 2.624 | 1.35 | 2.724 | 1.35 | 2.424 | 2.624 | 1.45 | 2.724 | 1.14 | 1.05 | 2.422 | 1.04 | 1.13 | 1.06 | |||||
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-pCVDZ | cc-pCVTZ | cc-pCVQZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.312 | 2.628 | 2.628 | 2.328 | 18.127 | 2.427 | 2.327 | 18.127 | 2.427 | 2.428 | 0.75 | 2.427 | 2.527 | 1.525 | 0.69 | 1.222 | 20.920 | 0.69 | 0.45 | 1.03 | 0.93 | |||
MP2=FULL | 1.312 | 1.823 | 2.116 | 1.516 | 2.527 | 1.325 | 1.224 | 2.427 | 1.814 | 1.620 | 0.75 | 0.711 | 1.522 | 1.521 | 0.69 | 1.514 | 0.618 | 0.68 | 0.01 | 0.45 | 1.03 | 0.93 | |||
ROMP2 | 0.41 | ||||||||||||||||||||||||
MP3 | 2.426 | 2.428 | 0.65 | 0.611 | 0.711 | 0.611 | 0.83 | 0.73 | |||||||||||||||||
MP3=FULL | 1.39 | 1.39 | 1.09 | 2.428 | 0.89 | 2.326 | 0.89 | 0.79 | 0.89 | 0.65 | 0.611 | 0.711 | 0.611 | 0.69 | 0.69 | 0.83 | 0.73 | ||||||||
MP4 | 2.216 | 20.518 | 1.33 | 1.912 | 0.84 | 0.711 | 0.810 | 0.611 | 0.711 | 0.611 | 0.01 | 1.03 | 0.93 | ||||||||||||
MP4=FULL | 1.611 | 0.99 | 0.810 | 0.75 | 0.810 | 0.711 | 0.711 | 0.611 | 1.03 | 0.93 | |||||||||||||||
B2PLYP | 1.411 | 1.412 | 1.412 | 1.112 | 2.325 | 0.912 | 0.712 | 0.811 | 0.510 | 0.818 | 0.75 | 0.712 | 0.911 | 2.425 | 0.711 | 0.617 | 0.93 | 0.93 | |||||||
B2PLYP=FULL | 1.411 | 1.412 | 1.412 | 1.112 | 0.911 | 0.912 | 0.712 | 0.811 | 0.812 | 0.812 | 0.75 | 0.712 | 0.911 | 0.712 | 0.711 | 0.612 | 0.01 | 0.93 | 0.93 | ||||||
B2PLYP=FULLultrafine | 1.59 | 1.49 | 1.49 | 1.19 | 3.87 | 0.99 | 0.89 | 0.99 | 0.99 | 0.99 | 0.75 | 0.89 | 1.07 | 0.76 | 0.79 | 0.75 | 0.93 | 0.93 | |||||||
Configuration interaction | CID | 1.816 | 1.816 | 1.416 | 1.224 | 0.71 | 0.71 | 1.415 | 0.65 | 0.86 | 0.65 | 0.73 | 0.73 | ||||||||||||
CISD | 1.621 | 1.916 | 1.416 | 1.224 | 0.66 | 0.71 | 1.415 | 0.65 | 0.96 | 0.65 | 0.01 | 0.73 | 0.73 | ||||||||||||
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-pCVDZ | cc-pCVTZ | cc-pCVQZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.11 | 1.725 | 2.016 | 1.416 | 1.324 | 1.420 | 1.220 | 1.322 | 1.021 | 0.717 | 0.75 | 0.711 | 1.520 | 0.617 | 0.612 | 0.518 | 0.83 | 0.83 | ||||||
QCISD(T) | 27.316 | 0.31 | 0.98 | 0.21 | 0.84 | 0.711 | 0.810 | 0.611 | 0.79 | 0.79 | 0.93 | 0.93 | |||||||||||||
QCISD(T)=FULL | 1.08 | 0.79 | 0.84 | 0.98 | 0.78 | 0.84 | 0.78 | 0.78 | 0.83 | 0.01 | 0.93 | 0.93 | |||||||||||||
QCISD(TQ) | 0.23 | 0.33 | 0.23 | 0.33 | 0.01 | ||||||||||||||||||||
QCISD(TQ)=FULL | 0.23 | 0.33 | 0.13 | ||||||||||||||||||||||
Coupled Cluster | CCD | 0.11 | 1.916 | 1.916 | 1.416 | 1.324 | 1.515 | 1.415 | 1.515 | 0.712 | 0.712 | 0.65 | 0.711 | 1.520 | 0.612 | 0.612 | 0.611 | 0.83 | 0.73 | ||||||
CCSD | 0.819 | 0.95 | 0.85 | 0.95 | 0.95 | 0.815 | 0.75 | 0.711 | 0.811 | 0.617 | 0.65 | 0.610 | 0.616 | 0.01 | 0.01 | 0.83 | 0.83 | ||||||||
CCSD=FULL | 0.817 | 0.816 | 0.65 | 0.711 | 0.811 | 0.618 | 0.64 | 0.612 | 0.618 | 0.01 | 0.83 | 0.83 | |||||||||||||
CCSD(T) | 21.716 | 0.813 | 0.85 | 0.98 | 0.95 | 0.95 | 0.75 | 0.711 | 0.810 | 0.611 | 0.75 | 0.79 | 0.79 | 0.83 | 0.93 | 0.93 | |||||||||
CCSD(T)=FULL | 0.910 | 0.84 | 0.711 | 0.810 | 0.611 | 0.74 | 0.79 | 0.78 | 0.83 | 0.01 | 0.93 | 0.93 | |||||||||||||
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-pCVDZ | cc-pCVTZ | cc-pCVQZ | 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 | 2.028 | 2.327 | 2.028 | 2.327 | 2.128 | 2.128 | 2.428 | ||
density functional | BLYP | 1.05 | ||||||||
B1B95 | 2.419 | 2.619 | 0.85 | |||||||
B3LYP | 2.127 | 2.427 | 2.227 | 2.427 | 2.228 | 1.527 | 2.625 | |||
B3LYPultrafine | 0.85 | |||||||||
B3PW91 | 0.85 | |||||||||
mPW1PW91 | 0.85 | |||||||||
M06-2X | 0.85 | |||||||||
PBEPBE | 2.725 | |||||||||
PBEPBEultrafine | 1.05 | |||||||||
PBE1PBE | 0.85 | |||||||||
HSEh1PBE | 0.85 | |||||||||
TPSSh | 0.95 | |||||||||
wB97X-D | 0.99 | 0.99 | 0.99 | 0.99 | 1.19 | 1.19 | 0.75 | |||
B97D3 | 1.05 | |||||||||
Moller Plesset perturbation | MP2 | 2.328 | 2.327 | 2.228 | 2.327 | 2.328 | 2.328 | 2.526 | ||
MP2=FULL | 0.85 | |||||||||
MP3 | 0.65 | |||||||||
MP3=FULL | 0.65 | |||||||||
MP4 | 0.32 | |||||||||
MP4=FULL | 0.84 | |||||||||
B2PLYP | 0.85 | |||||||||
B2PLYP=FULL | 0.85 | |||||||||
B2PLYP=FULLultrafine | 0.85 | |||||||||
Configuration interaction | CID | 0.65 | ||||||||
CISD | 0.65 | |||||||||
Quadratic configuration interaction | QCISD | 0.75 | ||||||||
QCISD(T) | 0.75 | |||||||||
QCISD(T)=FULL | 0.85 | |||||||||
Coupled Cluster | CCD | 0.65 | ||||||||
CCSD | 0.84 | |||||||||
CCSD=FULL | 0.75 | |||||||||
CCSD(T) | 0.75 | |||||||||
CCSD(T)=FULL | 0.85 |