Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Reaction > Transition State > Transition state frequencies |
semi-empirical | AM1 | 1314i |
---|---|---|
PM3 | 1244i |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1107i | 1047i | ||||||
density functional | B3LYP | 1111i | 998i | 982i | 983i | 978i | 985i | 986i | 987i |
mPW1PW91 | 1108i | 974i | 945i | 948i | 951i | 965i | 951i | 962i | |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1109i | 965i | 951i | 955i | 941i | 962i | 942i | 961i |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1220i | 1024i | 1002i | 1004i | 1007i | 992i | 1013i | 997i |
Coupled Cluster | CCD | 1121i | 965i | 951i | 964i | 961i | 962i | 965i | 963i |
CCSD | 1213i | 1204i | 1201i | 1199i | 1191i | 1200i | 1182i | 1198i | |
CCSD(T) | 1227i | 1205i | 1206i | 1198i | 1198i | 1201i | 1185i | 1185i | |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |