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 |
CH3SOCH3 | Dimethyl sulfoxide |
C2H6O2S | Dimethyl sulfone |
CH3SCH3 | Dimethyl sulfide |
CH3SCH3+ | dimethyl sulfide cation |
C4H8S | Thiophene, tetrahydro- |
C4H4S | Thiophene |
C3H6S | Thietane |
C2H2N2S | 1,3,4-Thiadiazole |
C3H6S3 | 1,3,5-Trithiane |
C2H4S | Thiirane |
CH3SCH2CH3 | Ethane, (methylthio)- |
C5H10S | 2H-Thiopyran, tetrahydro- |
C4H6S | Thiophene, 2,5-dihydro- |
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-pV(T+d)Z | aug-cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.910 | 2.110 | 0.910 | 2.410 | 1.010 | 1.110 | 1.24 | 1.110 | 1.210 | 1.110 | 1.29 | 1.210 | 1.210 | 1.210 | 1.33 | 1.310 | 1.210 | 1.33 | 0.95 | 1.21 | 1.43 | 8.211 | |
density functional | LSDA | 4.55 | 3.16 | 1.65 | 2.35 | 1.36 | 1.27 | 1.27 | 1.56 | 1.37 | 1.17 | 0.51 | 0.41 | 1.37 | 1.17 | 1.27 | 1.42 | 0.22 | ||||||
BLYP | 3.29 | 3.110 | 1.610 | 2.410 | 8.411 | 1.210 | 1.110 | 1.210 | 1.210 | 1.110 | 0.74 | 0.95 | 1.210 | 1.29 | 1.110 | 0.85 | 0.62 | 0.83 | 0.83 | |||||
B1B95 | 3.69 | 2.64 | 1.69 | 2.19 | 0.99 | 1.09 | 0.910 | 1.09 | 1.09 | 0.79 | 0.44 | 1.05 | 0.99 | 0.89 | 0.99 | 0.89 | 0.42 | 0.22 | 0.32 | |||||
B3LYP | 3.310 | 2.610 | 1.310 | 2.110 | 1.010 | 1.010 | 1.010 | 1.010 | 0.75 | 0.910 | 1.09 | 1.110 | 1.010 | 0.910 | 0.63 | 1.18 | 0.910 | 0.82 | 0.55 | 0.31 | 0.73 | 0.73 | ||
B3LYPultrafine | 2.65 | 1.09 | 0.75 | 1.08 | 0.75 | 0.64 | 0.64 | 0.75 | 0.65 | 0.99 | 0.75 | 0.910 | 0.42 | 0.73 | 0.73 | |||||||||
B3PW91 | 4.25 | 2.59 | 1.19 | 2.09 | 23.19 | 23.19 | 0.99 | 1.08 | 0.75 | 0.810 | 0.64 | 0.75 | 0.99 | 0.98 | 0.910 | 0.66 | 0.42 | 0.53 | 0.63 | |||||
mPW1PW91 | 4.25 | 2.510 | 1.57 | 1.910 | 0.99 | 0.810 | 0.99 | 0.99 | 0.910 | 0.710 | 0.64 | 0.75 | 0.910 | 0.98 | 0.810 | 0.65 | 0.42 | 0.53 | 0.53 | |||||
M06-2X | 4.55 | 2.35 | 8.311 | 1.65 | 0.910 | 0.85 | 0.75 | 0.95 | 0.85 | 0.66 | 0.33 | 0.95 | 0.75 | 0.66 | 0.75 | 0.66 | 0.32 | 0.33 | 0.33 | |||||
PBEPBE | 4.65 | 3.010 | 2.05 | 1.75 | 1.110 | 1.110 | 1.010 | 1.110 | 1.110 | 0.910 | 0.45 | 0.95 | 1.19 | 0.910 | 0.75 | 0.67 | 0.22 | 0.21 | 0.53 | 0.53 | ||||
PBEPBEultrafine | 3.35 | 1.110 | 0.95 | 0.75 | 1.05 | 0.84 | 0.54 | 0.95 | 0.95 | 0.75 | 0.75 | 0.65 | 0.12 | 0.53 | 0.53 | |||||||||
PBE1PBE | 4.45 | 1.54 | 1.55 | 1.55 | 0.810 | 0.65 | 0.65 | 0.75 | 0.65 | 0.55 | 0.54 | 0.75 | 0.65 | 0.55 | 0.65 | 0.55 | 0.11 | 0.33 | 0.43 | |||||
HSEh1PBE | 4.45 | 8.811 | 1.55 | 1.55 | 1.710 | 0.65 | 2.310 | 0.65 | 0.65 | 0.55 | 0.54 | 0.75 | 0.65 | 8.411 | 0.65 | 0.55 | 0.32 | 0.33 | 0.43 | |||||
TPSSh | 4.65 | 3.25 | 1.95 | 1.65 | 2.310 | 0.85 | 2.410 | 0.85 | 0.85 | 8.211 | 0.54 | 0.85 | 0.75 | 2.310 | 0.53 | 0.65 | 0.65 | 0.53 | 0.32 | 0.43 | 0.53 | |||
wB97X-D | 4.35 | 2.45 | 8.411 | 1.45 | 8.411 | 0.65 | 8.411 | 0.65 | 8.411 | 0.55 | 0.34 | 8.411 | 8.411 | 8.411 | 0.33 | 0.65 | 8.411 | 0.33 | 0.32 | 0.43 | 0.33 | |||
B97D3 | 4.75 | 8.911 | 2.05 | 2.05 | 8.411 | 1.05 | 8.411 | 1.05 | 8.411 | 0.95 | 8.411 | 8.211 | 1.05 | 8.411 | 0.53 | 0.75 | 8.211 | 0.53 | 0.22 | 0.53 | 0.53 | |||
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-pV(T+d)Z | aug-cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 3.85 | 2.910 | 1.310 | 2.310 | 8.411 | 1.010 | 0.910 | 8.511 | 1.110 | 1.09 | 0.54 | 1.510 | 1.210 | 1.19 | 0.73 | 1.29 | 0.99 | 0.73 | 0.65 | 1.71 | 0.93 | 0.83 | |
MP2=FULL | 3.85 | 2.99 | 1.57 | 2.27 | 2.210 | 1.010 | 1.010 | 1.010 | 1.25 | 1.16 | 0.54 | 1.35 | 1.39 | 1.19 | 0.73 | 1.15 | 1.06 | 0.73 | 0.65 | 1.81 | 0.93 | 0.93 | ||
MP3 | 0.99 | 2.49 | 0.23 | 1.14 | 0.84 | 0.64 | 0.02 | 0.62 | 0.42 | |||||||||||||||
MP3=FULL | 2.44 | 1.04 | 2.04 | 2.49 | 0.84 | 2.49 | 0.84 | 0.94 | 0.64 | 0.23 | 1.14 | 0.84 | 0.74 | 0.84 | 0.52 | 0.12 | 0.62 | 0.52 | ||||||
MP4 | 3.43 | 0.85 | 1.24 | 0.12 | 1.53 | 1.33 | 0.42 | 1.23 | 0.32 | 0.32 | 0.81 | 0.51 | ||||||||||||
MP4=FULL | 3.92 | 0.94 | 0.53 | 0.12 | 1.33 | 1.23 | 1.23 | 0.41 | 0.22 | 0.71 | 0.41 | |||||||||||||
B2PLYP | 4.65 | 2.85 | 1.55 | 1.75 | 0.910 | 0.75 | 0.65 | 0.75 | 0.75 | 0.66 | 0.34 | 0.85 | 0.75 | 2.310 | 0.75 | 0.56 | 0.32 | 0.53 | 0.43 | |||||
B2PLYP=FULL | 4.65 | 2.85 | 1.55 | 1.75 | 0.75 | 0.75 | 0.65 | 0.75 | 0.75 | 0.65 | 0.34 | 0.85 | 0.75 | 0.65 | 0.75 | 0.55 | 0.32 | 0.53 | 0.43 | |||||
B2PLYP=FULLultrafine | 4.65 | 2.85 | 1.55 | 1.75 | 0.54 | 0.75 | 0.65 | 0.75 | 0.75 | 0.65 | 0.34 | 0.85 | 0.73 | 0.43 | 0.75 | 0.22 | 0.22 | 0.22 | 0.53 | 0.43 | ||||
Configuration interaction | CID | 2.46 | 1.06 | 2.26 | 0.89 | 2.01 | 0.55 | 0.43 | 0.33 | 0.33 | 0.32 | 0.32 | 0.12 | |||||||||||
CISD | 2.46 | 1.06 | 2.26 | 0.89 | 0.11 | 0.55 | 0.43 | 0.33 | 0.33 | 0.32 | 0.32 | 0.01 | ||||||||||||
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-pV(T+d)Z | aug-cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 3.08 | 1.36 | 2.55 | 0.87 | 1.16 | 1.16 | 1.08 | 0.88 | 0.55 | 0.23 | 1.14 | 1.25 | 0.65 | 0.94 | 0.34 | 0.02 | 0.72 | 0.42 | |||||
QCISD(T) | 0.84 | 1.04 | 0.33 | 1.63 | 1.14 | 0.53 | 1.14 | 0.53 | 0.22 | 0.92 | 0.62 | |||||||||||||
QCISD(T)=FULL | 0.94 | 0.53 | 0.33 | 1.14 | 0.53 | 0.42 | 0.83 | 0.82 | 0.52 | 0.12 | 0.92 | 0.72 | ||||||||||||
Coupled Cluster | CCD | 2.85 | 1.35 | 2.45 | 2.39 | 1.25 | 1.15 | 1.15 | 0.94 | 0.54 | 0.23 | 1.04 | 1.25 | 0.33 | 0.84 | 0.43 | 0.02 | 0.62 | 0.41 | |||||
CCSD | 0.75 | 0.32 | 0.42 | 0.32 | 0.42 | 0.55 | 0.23 | 1.14 | 0.94 | 0.65 | 0.22 | 0.94 | 0.33 | 0.02 | 0.72 | 0.42 | ||||||||
CCSD=FULL | 0.75 | 0.65 | 0.23 | 1.14 | 0.94 | 0.34 | 0.22 | 0.63 | 0.43 | 0.12 | 0.62 | 0.71 | ||||||||||||
CCSD(T) | 0.84 | 0.94 | 0.53 | 1.04 | 1.24 | 0.43 | 0.33 | 1.34 | 1.14 | 0.53 | 0.42 | 0.83 | 0.62 | 0.42 | 0.22 | 0.92 | 0.62 | |||||||
CCSD(T)=FULL | 0.94 | 0.33 | 1.34 | 1.14 | 0.53 | 0.42 | 0.83 | 0.72 | 0.61 | 0.12 | 0.92 | 0.72 | ||||||||||||
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-pV(T+d)Z | aug-cc-pV(T+d)Z | 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 | 2.19 | 0.910 | 2.510 | 1.110 | 2.410 | 2.410 | 8.311 | ||
density functional | LSDA | 0.41 | ||||||||
BLYP | 0.74 | |||||||||
B1B95 | 1.89 | 0.69 | 0.44 | |||||||
B3LYP | 1.910 | 0.810 | 2.110 | 0.910 | 1.910 | 1.810 | 8.311 | |||
B3LYPultrafine | 0.64 | |||||||||
B3PW91 | 0.64 | |||||||||
mPW1PW91 | 0.54 | |||||||||
M06-2X | 0.44 | |||||||||
PBEPBE | 8.411 | |||||||||
PBEPBEultrafine | 0.54 | |||||||||
PBE1PBE | 0.44 | |||||||||
HSEh1PBE | 0.44 | |||||||||
TPSSh | 0.54 | |||||||||
wB97X-D | 1.85 | 0.75 | 1.95 | 0.75 | 1.65 | 1.65 | 0.34 | |||
B97D3 | 0.44 | |||||||||
Moller Plesset perturbation | MP2 | 2.110 | 0.910 | 2.610 | 1.010 | 2.110 | 2.210 | 8.411 | ||
MP2=FULL | 0.74 | |||||||||
MP3 | 0.23 | |||||||||
MP3=FULL | 0.23 | |||||||||
MP4 | 0.22 | |||||||||
MP4=FULL | 0.22 | |||||||||
B2PLYP | 0.34 | |||||||||
B2PLYP=FULL | 0.34 | |||||||||
B2PLYP=FULLultrafine | 0.34 | |||||||||
Configuration interaction | CID | 0.33 | ||||||||
CISD | 0.33 | |||||||||
Quadratic configuration interaction | QCISD | 0.23 | ||||||||
QCISD(T) | 0.43 | |||||||||
QCISD(T)=FULL | 0.43 | |||||||||
Coupled Cluster | CCD | 0.23 | ||||||||
CCSD | 0.23 | |||||||||
CCSD=FULL | 0.23 | |||||||||
CCSD(T) | 0.43 | |||||||||
CCSD(T)=FULL | 0.43 |