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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Entropy and Heat Capacity |
Warning! Some vibrations may need to be treated as internal rotors and not as harmonic oscillators. The following tables treat all vibrations as harmonic oscillators. |
semi-empirical | AM1 | 311.7 |
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PM3 | 311.6 | |
composite | G1 | 308.2 |
G2MP2 | 308.2 | |
G2 | 308.3 | |
G3 | 308.3 | |
G3B3 | 308.7 | |
molecular mechanics | DREIDING | 300.0 |
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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 312.9 | 306.2 | 306.4 | 308.3 | 308.2 | 308.0 | 307.9 | 307.5 | 307.2 | 307.3 | 307.6 | 307.2 | 308.1 | 307.2 | |
density functional | LSDA | 307.7 | 304.2 | 304.2 | 307.2 | 307.9 | 307.2 | 308.1 | 307.3 | 307.1 | 306.8 | 307.5 | 307.5 | 308.7 | ||
BLYP | 314.7 | 306.2 | 306.3 | 309.4 | 308.8 | 309.0 | 309.9 | 309.2 | 309.2 | 308.3 | 308.6 | 310.4 | ||||
B1B95 | 314.1 | 306.3 | 306.4 | 309.2 | 308.8 | 308.9 | 309.8 | 309.1 | 308.9 | 308.2 | 308.9 | 308.7 | 310.0 | |||
B3LYP | 314.2 | 306.1 | 306.2 | 309.2 | 308.7 | 308.9 | 309.6 | 308.9 | 308.7 | 308.0 | 308.9 | 308.5 | 308.9 | 309.8 | ||
B3LYPultrafine | 308.7 | |||||||||||||||
B3PW91 | 314.4 | 306.2 | 306.3 | 309.5 | 309.1 | 309.2 | 309.8 | 309.1 | 308.9 | 308.4 | 308.9 | 309.1 | 310.1 | |||
mPW1PW91 | 314.2 | 306.2 | 306.7 | 309.7 | 309.1 | 309.0 | 309.7 | 309.0 | 308.8 | 308.3 | 308.6 | 308.7 | 309.9 | |||
PBEPBE | 314.4 | 305.9 | 308.0 | 309.2 | 308.9 | 309.0 | 309.8 | 309.1 | 309.1 | 308.3 | 309.3 | 308.7 | 309.0 | 310.0 | ||
PBEPBEultrafine | 308.9 | |||||||||||||||
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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 316.6 | 308.5 | 308.7 | 313.5 | 311.5 | 313.3 | 311.0 | 309.9 | 310.9 | 310.4 | |||||
MP2=FULL | 310.8 | 311.1 | 312.7 | 311.3 | 310.9 | |||||||||||
MP3 | 310.8 | |||||||||||||||
Configuration interaction | CID | 309.3 | ||||||||||||||
CISD | 309.1 | |||||||||||||||
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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 308.3 | ||||||||||||||
Coupled Cluster | CCD | 310.6 | ||||||||||||||
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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 309.4 | 309.5 | 308.8 | 309.2 | 308.3 | 308.2 | |||
density functional | B1B95 | 308.5 | 308.5 | |||||||
B3LYP | 310.7 | 310.8 | 310.1 | 310.3 | 309.9 | 309.9 | ||||
Moller Plesset perturbation | MP2 | 313.8 | 312.7 | 314.4 | 313.4 | 312.4 | 312.2 |
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