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 |
S8 | Octasulfur |
S3- | Sulfur trimer anion |
S3 | Sulfur trimer |
S3+ | Sulfur trimer cation |
HSSSH | trisulfane |
S4 | Sulfur tetramer |
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.92 | 4.42 | 0.72 | 1.92 | 0.22 | 0.22 | 0.22 | 0.42 | 0.42 | 0.32 | 0.51 | 0.62 | 1.12 | 0.42 | 1.12 | 0.42 | 0.51 | 0.32 | 0.42 | 0.31 | 0.51 | 0.51 | 0.33 | ||
density functional | LSDA | 2.23 | 1.32 | 1.53 | 0.83 | 2.03 | 2.03 | 2.03 | 1.83 | 1.83 | 1.33 | 1.71 | 0.93 | 0.93 | 0.73 | 1.31 | 1.81 | 1.71 | 1.71 | |||||||
BLYP | 1.81 | 1.03 | 1.73 | 1.13 | 5.93 | 2.23 | 2.23 | 2.03 | 2.03 | 1.92 | 1.51 | 1.72 | 1.43 | 1.63 | 0.92 | 1.72 | 2.41 | 2.41 | 2.51 | 0.61 | 1.01 | |||||
B1B95 | 2.52 | 0.63 | 0.93 | 1.13 | 1.13 | 1.13 | 1.03 | 1.03 | 0.73 | 0.91 | 0.62 | 0.33 | 0.53 | 0.33 | 0.62 | 0.91 | 0.92 | 0.92 | 0.21 | 0.81 | 0.11 | 0.41 | ||||
B3LYP | 2.62 | 2.43 | 0.93 | 0.83 | 1.33 | 1.33 | 1.43 | 1.23 | 1.12 | 1.13 | 1.02 | 0.83 | 0.53 | 0.83 | 0.81 | 0.43 | 4.03 | 0.71 | 1.31 | 1.13 | 1.32 | 0.31 | 0.91 | 0.01 | 0.51 | |
B3LYPultrafine | 2.42 | 1.33 | 1.42 | 1.42 | 1.22 | 0.81 | 1.11 | 0.92 | 0.62 | 0.83 | 0.52 | 1.33 | 0.01 | 0.51 | ||||||||||||
B3PW91 | 2.41 | 2.53 | 0.93 | 0.83 | 1.43 | 1.43 | 1.43 | 1.33 | 1.32 | 1.12 | 1.11 | 0.92 | 0.53 | 0.83 | 0.12 | 0.51 | 1.31 | 1.41 | 1.41 | 0.11 | 0.51 | |||||
mPW1PW91 | 2.62 | 2.72 | 0.73 | 0.93 | 1.23 | 1.23 | 1.23 | 1.13 | 1.13 | 0.92 | 1.01 | 0.82 | 0.33 | 0.63 | 0.22 | 0.72 | 1.01 | 1.21 | 1.21 | 0.11 | 0.41 | |||||
M06-2X | 3.41 | 4.41 | 0.53 | 1.81 | 0.12 | 0.11 | 0.11 | 0.21 | 0.31 | 0.21 | 0.21 | 0.61 | 1.01 | 0.41 | 1.11 | 0.41 | 0.11 | 0.11 | 0.71 | 0.21 | ||||||
PBEPBE | 1.61 | 1.42 | 1.72 | 0.92 | 2.22 | 2.22 | 2.22 | 2.12 | 2.03 | 1.63 | 1.51 | 1.62 | 1.32 | 1.52 | 1.02 | 1.52 | 2.21 | 1.82 | 1.82 | 0.81 | 1.31 | 0.51 | 0.91 | |||
PBEPBEultrafine | 1.32 | 2.13 | 2.22 | 2.22 | 2.12 | 1.21 | 1.51 | 1.62 | 1.22 | 1.42 | 1.02 | 1.52 | 0.51 | 0.91 | ||||||||||||
PBE1PBE | 2.51 | 0.71 | 0.82 | 1.12 | 1.23 | 1.32 | 1.32 | 1.22 | 1.12 | 0.92 | 0.91 | 0.82 | 0.42 | 0.62 | 0.22 | 0.72 | 1.21 | 1.21 | 0.11 | 0.41 | ||||||
HSEh1PBE | 2.61 | 2.62 | 0.82 | 1.02 | 1.23 | 1.32 | 1.33 | 1.22 | 1.12 | 1.02 | 1.01 | 0.82 | 0.42 | 0.63 | 0.32 | 0.82 | 1.21 | 1.31 | 0.01 | 0.51 | ||||||
TPSSh | 2.32 | 1.12 | 0.92 | 5.73 | 1.72 | 5.73 | 1.62 | 1.01 | 3.93 | 1.31 | 1.22 | 0.72 | 5.03 | 0.91 | 0.52 | 1.12 | 0.91 | 0.21 | 0.71 | |||||||
wB97X-D | 3.53 | 3.93 | 0.01 | 3.93 | 0.21 | 3.93 | 0.11 | 0.51 | 4.82 | 3.93 | 3.63 | 0.01 | 0.81 | 3.63 | 0.11 | 0.71 | 0.11 | |||||||||
B97D3 | 5.33 | 1.11 | 1.11 | 4.33 | 1.21 | 4.43 | 0.91 | 4.33 | 1.01 | 3.93 | 1.13 | 0.31 | 3.93 | 0.91 | 0.21 | 1.13 | 1.01 | 0.31 | 1.22 | |||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 3.91 | 3.93 | 0.43 | 2.03 | 5.33 | 0.53 | 0.63 | 5.23 | 0.43 | 0.22 | 0.61 | 0.23 | 0.63 | 0.33 | 0.11 | 0.83 | 0.32 | 0.21 | 0.21 | 0.33 | 0.11 | 0.21 | 0.41 | 0.41 | 0.21 |
MP2=FULL | 3.91 | 3.93 | 0.43 | 2.13 | 0.53 | 0.53 | 0.53 | 0.42 | 0.32 | 0.22 | 0.71 | 0.22 | 0.63 | 0.43 | 0.21 | 0.92 | 0.62 | 0.31 | 0.31 | 0.33 | 0.31 | 0.21 | 0.31 | 0.41 | 0.11 | |
MP3 | 0.63 | 5.03 | 0.01 | 1.12 | 1.22 | 0.52 | 1.31 | 0.71 | ||||||||||||||||||
MP3=FULL | 0.81 | 5.03 | 1.01 | 4.93 | 1.21 | 1.21 | 0.41 | 0.11 | 1.12 | 1.22 | 0.62 | 1.41 | 0.61 | 1.31 | 0.71 | |||||||||||
MP4 | 3.23 | 0.43 | 0.22 | 0.71 | 0.22 | 0.52 | 0.22 | 0.82 | 0.22 | 0.31 | 0.31 | 0.01 | ||||||||||||||
MP4=FULL | 3.22 | 0.52 | 0.32 | 0.71 | 0.62 | 0.22 | 0.92 | 0.32 | 0.31 | 0.01 | ||||||||||||||||
B2PLYP | 3.21 | 2.42 | 0.82 | 0.82 | 1.13 | 1.12 | 1.12 | 0.92 | 0.82 | 0.82 | 1.01 | 0.52 | 0.22 | 4.93 | 0.12 | 0.52 | 0.81 | 0.91 | 0.01 | 0.41 | ||||||
B2PLYP=FULL | 3.21 | 2.42 | 0.82 | 0.82 | 1.12 | 1.12 | 1.12 | 0.92 | 0.92 | 0.82 | 1.01 | 0.52 | 0.22 | 0.52 | 0.02 | 0.52 | 0.01 | 0.41 | ||||||||
B2PLYP=FULLultrafine | 0.81 | 1.21 | 0.91 | 0.91 | 0.71 | 1.01 | 0.21 | 0.31 | 0.11 | 0.41 | 0.01 | 0.41 | ||||||||||||||
Configuration interaction | CID | 4.12 | 0.42 | 1.91 | 0.12 | 0.11 | 0.71 | 0.11 | ||||||||||||||||||
CISD | 4.02 | 0.32 | 1.81 | 0.13 | 0.11 | 0.61 | 0.11 | |||||||||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 3.62 | 0.33 | 1.53 | 0.13 | 0.13 | 0.13 | 0.23 | 0.32 | 0.22 | 0.61 | 0.62 | 0.92 | 0.32 | 1.02 | 0.42 | 0.61 | 0.22 | 0.21 | 0.71 | 0.21 | |||||
QCISD(T) | 0.33 | 0.31 | 0.21 | 0.51 | 0.41 | 0.62 | 0.82 | 0.32 | 0.92 | 0.42 | 0.41 | 0.01 | 0.11 | 0.71 | 0.31 | |||||||||||
QCISD(T)=FULL | 0.32 | 0.32 | 0.41 | 0.82 | 0.32 | 0.01 | 1.02 | 0.42 | 0.11 | 0.71 | 0.31 | |||||||||||||||
QCISD(TQ) | 0.61 | 0.71 | 0.21 | 1.21 | 0.51 | 1.11 | ||||||||||||||||||||
QCISD(TQ)=FULL | 0.61 | 1.21 | 1.21 | |||||||||||||||||||||||
Coupled Cluster | CCD | 4.22 | 0.53 | 1.92 | 0.33 | 0.33 | 0.33 | 0.43 | 0.52 | 0.41 | 0.31 | 0.71 | 1.12 | 0.61 | 1.22 | 0.61 | 0.71 | 0.31 | 0.32 | 0.91 | 0.11 | 1.01 | 0.41 | |||
CCSD | 4.71 | 0.22 | 0.31 | 0.31 | 0.51 | 0.51 | 0.22 | 0.51 | 0.62 | 1.02 | 0.51 | 0.01 | 1.02 | 0.42 | 0.01 | 0.61 | 0.21 | 0.31 | 0.81 | 0.31 | ||||||
CCSD=FULL | 0.22 | 0.22 | 0.61 | 0.62 | 0.92 | 0.51 | 0.01 | 1.22 | 0.61 | 0.11 | 0.81 | 0.31 | ||||||||||||||
CCSD(T) | 5.41 | 0.33 | 0.41 | 0.41 | 0.71 | 0.71 | 0.11 | 0.31 | 0.72 | 0.92 | 0.42 | 0.11 | 1.02 | 0.42 | 0.11 | 0.41 | 0.02 | 0.12 | 0.81 | 0.01 | 0.91 | 0.41 | ||||
CCSD(T)=FULL | 0.32 | 0.41 | 0.72 | 0.92 | 0.42 | 0.01 | 1.12 | 0.52 | 0.01 | 0.51 | 0.12 | 0.22 | 0.81 | 0.11 | 0.81 | 0.51 | ||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | 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 | 1.32 | 0.62 | 1.42 | 0.62 | 2.02 | 3.12 | 4.12 | ||
density functional | BLYP | 1.21 | ||||||||
B1B95 | 1.02 | 0.62 | 0.71 | |||||||
B3LYP | 0.93 | 1.03 | 0.93 | 1.03 | 1.33 | 1.33 | 3.93 | |||
B3LYPultrafine | 0.81 | |||||||||
B3PW91 | 0.71 | |||||||||
mPW1PW91 | 0.71 | |||||||||
PBEPBE | 4.03 | |||||||||
PBEPBEultrafine | 1.11 | |||||||||
PBE1PBE | 0.71 | |||||||||
HSEh1PBE | 0.71 | |||||||||
TPSSh | 1.01 | |||||||||
wB97X-D | 0.31 | 0.21 | 3.81 | 0.21 | ||||||
B97D3 | 1.01 | |||||||||
Moller Plesset perturbation | MP2 | 1.73 | 0.13 | 1.83 | 0.23 | 2.13 | 2.83 | 3.33 | ||
MP2=FULL | 0.31 | |||||||||
MP3 | 0.31 | |||||||||
MP3=FULL | 0.21 | |||||||||
MP4=FULL | 0.31 | |||||||||
B2PLYP | 0.71 | |||||||||
B2PLYP=FULL | 0.71 | |||||||||
B2PLYP=FULLultrafine | 0.71 | |||||||||
Quadratic configuration interaction | QCISD | 0.31 | ||||||||
QCISD(T) | 0.11 | |||||||||
QCISD(T)=FULL | 0.11 | |||||||||
QCISD(TQ) | 0.21 | |||||||||
Coupled Cluster | CCD | 0.01 | ||||||||
CCSD | 0.11 | |||||||||
CCSD=FULL | 0.11 | |||||||||
CCSD(T) | 0.11 | |||||||||
CCSD(T)=FULL | 0.01 |