10.14469/HPC/9867
Rzepa, Henry
Henry
Rzepa
https://orcid.org/0000-0002-8635-8390
Imperial College London
Product b3lyp three THF solvents Def2-SVPP, G = -1944.902225
Imperial College London
2021
Results
-1944.902225
InChI=1S/C36H57O4.C4H8O.Li/c1-33(2)7-8-36(37)35-17-21-11-22(18-35)13-24(12-21)30(35)46-47(36)32(40-42-27-5-3-9-38-27)34-16-23-14-25(19-34)29(44-41-20-33)26(15-23)31(34)45-43-28-6-4-10-39-28;1-2-4-5-3-1;/h21-32H,3-6,9-20H2,1-2H3;1-4H2;/q-1;;+1/t21-,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,32-,34-,35-,36-;;/m0../s1
InChI=1S/C17H24O.C11H17O.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;/h12-14H,6-11H2,1-3H3;8-10H,1-7H2;3*1-4H2;/q;-1;;;;+1/t12-,13+,14-,17-;8-,9+,10-,11-;;;;
HDHNPMVUVFWMNE-UWRHSXNTSA-N
WJOCAZAQTBCPHW-OZHAYTGESA-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=9867
https://data.hpc.imperial.ac.uk/resolve/?doi=9867&file=1
https://data.hpc.imperial.ac.uk/resolve/?doi=9867&file=2
https://data.hpc.imperial.ac.uk/resolve/?doi=9867&file=3
https://data.hpc.imperial.ac.uk/resolve/?doi=9867&file=4
10.14469/hpc/9238
Creative Commons Zero v1.0 Universal
Gaussian 16 (C01) calculation