10.14469/HPC/9207
Rzepa, Henry
Henry
Rzepa
https://orcid.org/0000-0002-8635-8390
Imperial College London
(S,R)-TS4/D wB97XD/Def2-SVPP, two THF solvents G = -1712.047355
Imperial College London
2021
Results
-1712.047355
InChI=1S/C17H24O.C11H17O.2C4H8O.Li/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h12-14H,6-11H2,1-3H3;8-10H,1-7H2;2*1-4H2;/q-1;;;;+1/t12-,13+,14-,17-;8-,9+,10-,11-;;;
XIQKZDTWDBVVDZ-WVHJBSCFSA-N
Imperial College London
Imperial College Research Computing Service
Rzepa, Henry
Henry
Rzepa
https://orcid.org/0000-0002-8635-8390
Imperial College London
2021
https://data.hpc.imperial.ac.uk/resolve/?ore=9207
https://data.hpc.imperial.ac.uk/resolve/?doi=9207&file=1
https://data.hpc.imperial.ac.uk/resolve/?doi=9207&file=2
https://data.hpc.imperial.ac.uk/resolve/?doi=9207&file=3
https://data.hpc.imperial.ac.uk/resolve/?doi=9207&file=4
10.14469/hpc/9238
Creative Commons Zero v1.0 Universal
Gaussian 16 (C01) calculation