10.14469/HPC/9231
Rzepa, Henry
Henry
Rzepa
https://orcid.org/0000-0002-8635-8390
Imperial College London
Reactant b3lyp/Def2-svpp, three THF solvents G = -1944.895944
Imperial College London
2021
Results
-1944.895944
InChI=1S/C32H49O3.2C4H8O.Li/c1-29(2,3)6-7-32(34,30-15-20-9-21(16-30)11-22(10-20)17-30)36-28(33)31-18-23-12-24(19-31)14-25(13-23)27(31)38-37-26-5-4-8-35-26;2*1-2-4-5-3-1;/h20-28H,4-5,8-19H2,1-3H3;2*1-4H2;/q-2;;;+2/t20-,21+,22-,23-,24+,25-,26-,27-,28-,30-,31-,32-;;;/m0.../s1
InChI=1S/C17H25O.C11H16O.3C4H8O.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;3*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;3*1-4H2;/q-1;;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;;/m1...../s1
NTXPWJFUUPZTIE-XRZXQERMSA-N
GUONULGZTXYTFI-FTCKZXBOSA-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=9231
https://data.hpc.imperial.ac.uk/resolve/?doi=9231&file=1
https://data.hpc.imperial.ac.uk/resolve/?doi=9231&file=2
https://data.hpc.imperial.ac.uk/resolve/?doi=9231&file=3
https://data.hpc.imperial.ac.uk/resolve/?doi=9231&file=4
10.14469/hpc/9238
Creative Commons Zero v1.0 Universal
Gaussian 16 (C01) calculation