10.14469/HPC/7970
Rzepa, Henry
Henry
Rzepa
https://orcid.org/0000-0002-8635-8390
Imperial College London
Reactant b3lyp/Def2-svpp, two THF solvents, G = -1712.715051
Imperial College London
2021
Results
-1712.715051
InChI=1S/C17H25O.C11H16O.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;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;2*1-4H2;/q-1;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;/m1..../s1
InChI=1S/C28H41O2.2C4H8O.Li/c1-26(2,4-3-24(30)28-11-18-5-19(12-28)7-20(6-18)13-28)17-31-32-25-22-8-21-9-23(25)15-27(10-21,14-22)16-29;2*1-2-4-5-3-1;/h16,18-25H,5-15,17H2,1-2H3;2*1-4H2;/q-2;;;+2/t18-,19+,20-,21-,22-,23+,24-,25+,27-,28-;;;/m1.../s1
SWHHBFDHELWCBW-NAFMCOLYSA-N
LVHRDFDRLJKFCS-CVTXVGHDSA-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=7970
https://data.hpc.imperial.ac.uk/resolve/?doi=7970&file=1
https://data.hpc.imperial.ac.uk/resolve/?doi=7970&file=2
https://data.hpc.imperial.ac.uk/resolve/?doi=7970&file=3
https://data.hpc.imperial.ac.uk/resolve/?doi=7970&file=4
https://data.hpc.imperial.ac.uk/resolve/?doi=7970&file=5
10.14469/hpc/8070
10.14469/hpc/9238
Creative Commons Zero v1.0 Universal
Gaussian Calculation