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 |
S2N2 | Disulfur dinitride |
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 | aug-cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 4.51 | 4.81 | 2.71 | 5.11 | 1.81 | 1.81 | 2.01 | 2.01 | 2.01 | 1.01 | 1.21 | 1.81 | 1.71 | 1.21 | 1.21 | 1.71 | 1.31 | 1.21 | 1.51 | 1.01 | 1.11 | 1.61 | 1.11 | 1.11 | 1.31 |
density functional | LSDA | 3.11 | 0.21 | 3.61 | 0.31 | 0.31 | 0.51 | 0.61 | 0.61 | 0.31 | 0.01 | 0.31 | 0.21 | 0.01 | 0.61 | 0.11 | 0.21 | 0.31 | 0.11 | 0.11 | 0.31 | 0.11 | ||||
BLYP | 3.41 | 3.21 | 0.61 | 3.61 | 0.51 | 0.51 | 0.81 | 0.81 | 0.81 | 0.11 | 0.31 | 0.61 | 0.51 | 0.21 | 0.81 | 0.41 | 0.11 | 0.01 | 0.11 | 0.41 | 0.01 | 0.11 | ||||
B1B95 | 3.41 | 0.91 | 4.01 | 0.61 | 0.61 | 0.81 | 0.81 | 0.81 | 0.11 | 0.11 | 0.51 | 0.51 | 0.11 | 0.71 | 0.21 | 0.11 | 0.11 | 0.01 | 0.41 | 0.11 | 0.01 | |||||
B3LYP | 3.61 | 3.51 | 1.11 | 3.91 | 0.91 | 0.91 | 1.11 | 1.21 | 1.21 | 0.21 | 0.51 | 0.91 | 0.81 | 0.51 | 0.51 | 1.11 | 0.61 | 0.61 | 0.51 | 0.31 | 0.41 | 0.81 | 0.31 | 0.41 | ||
B3LYPultrafine | 3.51 | 0.91 | 0.91 | 1.11 | 1.21 | 0.51 | 0.91 | 0.81 | 0.51 | 1.11 | 0.61 | 0.51 | 0.31 | 0.41 | 0.81 | 0.31 | 0.41 | |||||||||
B3PW91 | 3.51 | 3.51 | 0.91 | 4.01 | 0.71 | 0.71 | 0.91 | 0.91 | 0.91 | 0.11 | 0.21 | 0.61 | 0.61 | 0.21 | 0.71 | 0.31 | 0.21 | 0.01 | 0.11 | 0.51 | 0.01 | 0.11 | ||||
mPW1PW91 | 3.51 | 3.61 | 1.01 | 4.01 | 0.71 | 0.71 | 0.91 | 0.91 | 0.91 | 0.01 | 0.21 | 0.71 | 0.61 | 0.21 | 0.81 | 0.31 | 0.31 | 0.01 | 0.11 | 0.51 | 0.01 | 0.11 | ||||
M06-2X | 3.81 | 3.91 | 1.41 | 4.31 | 1.01 | 1.01 | 1.11 | 1.21 | 1.21 | 0.11 | 0.91 | 0.81 | 0.41 | 0.91 | 0.51 | 0.51 | 0.21 | 0.31 | 0.71 | 0.21 | 0.31 | |||||
PBEPBE | 3.21 | 3.11 | 0.31 | 3.61 | 0.21 | 0.21 | 0.41 | 0.41 | 0.41 | 0.61 | 0.31 | 0.11 | 0.11 | 0.31 | 0.41 | 0.11 | 0.41 | 0.61 | 0.41 | 0.01 | 0.61 | 0.41 | ||||
PBEPBEultrafine | 3.11 | 0.21 | 0.21 | 0.41 | 0.41 | 0.31 | 0.11 | 0.11 | 0.31 | 0.41 | 0.11 | 0.41 | 0.61 | 0.41 | 0.01 | 0.51 | 0.41 | |||||||||
PBE1PBE | 3.51 | 1.01 | 4.01 | 0.71 | 0.71 | 0.91 | 0.91 | 0.91 | 0.11 | 0.11 | 0.61 | 0.51 | 0.11 | 0.71 | 0.21 | 0.21 | 0.11 | 0.01 | 0.51 | 0.11 | 0.01 | |||||
HSEh1PBE | 3.51 | 3.61 | 1.01 | 4.01 | 0.71 | 0.71 | 0.91 | 0.91 | 0.91 | 0.11 | 0.21 | 0.61 | 0.61 | 0.11 | 0.71 | 0.31 | 0.21 | 0.11 | 0.01 | 0.51 | 0.11 | 0.01 | ||||
TPSSh | 3.31 | 3.31 | 0.61 | 3.81 | 0.41 | 0.41 | 0.61 | 0.61 | 0.61 | 0.41 | 0.11 | 0.31 | 0.31 | 0.11 | 0.11 | 0.51 | 0.01 | 0.11 | 0.11 | 0.41 | 0.21 | 0.21 | 0.31 | 0.21 | ||
wB97X-D | 3.71 | 3.81 | 1.21 | 4.21 | 0.81 | 0.81 | 1.11 | 1.11 | 1.11 | 0.11 | 0.31 | 0.81 | 0.71 | 0.31 | 0.31 | 0.91 | 0.41 | 0.31 | 0.41 | 0.11 | 0.21 | 0.61 | 0.11 | 0.21 | ||
B97D3 | 3.31 | 3.21 | 0.61 | 3.71 | 0.41 | 0.41 | 0.71 | 0.71 | 0.71 | 0.21 | 0.11 | 0.51 | 0.41 | 0.01 | 0.01 | 0.71 | 0.21 | 0.11 | 0.01 | 0.21 | 0.11 | 0.31 | 0.21 | 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 | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.71 | 0.21 | 0.41 | 1.41 | 0.41 | 0.41 | 0.61 | 0.41 | 0.41 | 0.91 | 0.41 | 0.31 | 0.21 | 0.71 | 0.71 | 0.11 | 0.51 | 0.61 | 0.41 | 0.91 | 0.71 | 0.31 | 0.91 | 0.71 | |
MP2=FULL | 1.71 | 0.21 | 0.41 | 1.41 | 0.41 | 0.41 | 0.61 | 0.41 | 0.41 | 0.81 | 0.41 | 0.31 | 0.21 | 0.71 | 0.71 | 0.11 | 0.51 | 0.61 | 0.41 | 0.91 | 0.61 | 0.31 | 0.81 | 0.61 | ||
MP3 | 1.71 | 1.91 | 0.91 | 1.51 | 1.51 | 0.81 | 1.11 | 0.61 | 0.71 | 1.41 | 0.61 | 0.71 | ||||||||||||||
MP3=FULL | 5.01 | 2.11 | 5.61 | 1.71 | 1.71 | 2.01 | 1.91 | 1.91 | 0.61 | 0.91 | 1.51 | 1.51 | 0.81 | 1.61 | 1.01 | 1.21 | 0.61 | 0.81 | 1.41 | 0.61 | 0.81 | |||||
MP4 | 20.41 | 0.31 | 0.31 | 0.51 | 0.41 | 0.31 | 0.91 | 0.01 | 0.61 | 0.41 | 1.01 | 0.81 | 0.41 | 0.91 | 0.71 | |||||||||||
MP4=FULL | 0.41 | 0.41 | 0.51 | 0.31 | 0.91 | 0.01 | 0.61 | 0.41 | 1.01 | 0.71 | 0.41 | 0.91 | 0.71 | |||||||||||||
B2PLYP | 2.91 | 2.51 | 0.71 | 3.21 | 0.71 | 0.71 | 0.91 | 0.91 | 0.91 | 0.21 | 0.21 | 0.51 | 0.41 | 0.01 | 0.71 | 0.21 | 0.11 | 0.21 | 0.01 | 0.41 | 0.11 | 0.01 | ||||
B2PLYP=FULL | 2.91 | 2.51 | 0.71 | 3.21 | 0.71 | 0.71 | 0.91 | 0.91 | 0.91 | 0.21 | 0.21 | 0.51 | 0.41 | 0.01 | 0.71 | 0.21 | 0.21 | 0.21 | 0.01 | 0.41 | 0.11 | 0.01 | ||||
B2PLYP=FULLultrafine | 2.91 | 2.51 | 0.71 | 3.21 | 0.71 | 0.91 | 0.91 | 0.91 | 0.21 | 0.21 | 0.51 | 0.71 | 0.21 | 0.21 | 0.01 | 0.41 | 0.11 | 0.01 | ||||||||
Configuration interaction | CID | 4.11 | 1.91 | 4.71 | 1.51 | 1.71 | 0.81 | 1.01 | 0.61 | 0.71 | 1.21 | 0.61 | 0.71 | |||||||||||||
CISD | 4.01 | 1.91 | 4.61 | 1.51 | 1.71 | 0.81 | 1.01 | 0.51 | 0.71 | 1.21 | 0.61 | 0.71 | ||||||||||||||
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 | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 3.61 | 1.51 | 4.31 | 1.31 | 1.31 | 1.51 | 1.41 | 1.41 | 0.11 | 0.51 | 1.01 | 1.01 | 0.41 | 1.21 | 0.51 | 0.71 | 0.21 | 0.31 | 0.91 | 0.21 | 0.41 | ||||
QCISD(T) | 1.11 | 1.21 | 0.31 | 0.81 | 0.81 | 0.11 | 1.01 | 0.31 | 0.51 | 0.11 | 0.11 | 0.71 | 0.11 | 0.11 | ||||||||||||
QCISD(T)=FULL | 1.21 | 1.41 | 0.31 | 0.81 | 0.11 | 0.11 | 1.01 | 0.31 | 0.21 | 0.51 | 0.11 | 0.11 | 0.71 | 0.11 | 0.11 | |||||||||||
Coupled Cluster | CCD | 3.91 | 1.61 | 4.51 | 1.41 | 1.41 | 1.71 | 1.61 | 1.61 | 0.31 | 0.71 | 1.21 | 1.11 | 0.51 | 1.31 | 0.71 | 0.91 | 0.31 | 0.51 | 1.01 | 0.41 | 0.51 | ||||
CCSD | 1.31 | 0.21 | 0.61 | 1.11 | 1.01 | 0.41 | 0.41 | 1.21 | 0.61 | 0.81 | 0.21 | 0.41 | 1.01 | 0.31 | 0.41 | |||||||||||
CCSD=FULL | 1.41 | 0.31 | 0.61 | 1.11 | 1.11 | 0.41 | 0.41 | 1.21 | 0.61 | 0.81 | 0.21 | 0.41 | 1.01 | 0.31 | 0.41 | |||||||||||
CCSD(T) | 1.21 | 1.21 | 1.41 | 1.31 | 1.31 | 0.11 | 0.31 | 0.81 | 0.81 | 0.11 | 0.11 | 1.01 | 0.31 | 0.21 | 0.51 | 0.11 | 0.11 | 0.71 | 0.01 | 0.11 | ||||||
CCSD(T)=FULL | 1.21 | 0.31 | 0.81 | 0.81 | 0.11 | 0.11 | 1.01 | 0.31 | 0.21 | 0.51 | 0.11 | 0.11 | 0.71 | 0.01 | 0.21 | |||||||||||
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 | aug-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 | 4.81 | 1.61 | 5.01 | 1.61 | 5.51 | 5.71 | 0.41 | ||
density functional | B3LYP | 3.71 | 0.71 | 3.91 | 0.81 | 4.31 | 4.51 | 1.31 | ||
PBEPBE | 2.61 | |||||||||
wB97X-D | 4.01 | 0.71 | 4.31 | 0.71 | 4.61 | 4.71 | ||||
Moller Plesset perturbation | MP2 | 1.61 | 0.31 | 1.91 | 0.21 | 1.71 | 1.41 | 2.91 |