10.14469/HPC/9208
Rzepa, Henry
Henry
Rzepa
https://orcid.org/0000-0002-8635-8390
Imperial College London
(R,S)-TS2/B b3lyp/Def2-svppp, three THF solvents TS G = -1944.890149
Imperial College London
2021
Results
-1944.890149
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
InChI=1S/C36H57O4.C4H8O.Li/c1-33(2,3)8-9-36(37,34-18-23-12-24(19-34)14-25(13-23)20-34)41-32(40-42-29-6-4-10-38-29)35-21-26-15-27(22-35)17-28(16-26)31(35)44-43-30-7-5-11-39-30;1-2-4-5-3-1;/h23-32H,4-7,10-22H2,1-3H3;1-4H2;/t23-,24+,25-,26-,27+,28-,29-,30-,31-,32-,34-,35-,36-;;/m0../s1
FLCXJEIWHKZXGG-XRZXQERMSA-N
OKZITAFILUPLOD-KVTHEDOPSA-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=9208
https://data.hpc.imperial.ac.uk/resolve/?doi=9208&file=1
https://data.hpc.imperial.ac.uk/resolve/?doi=9208&file=2
https://data.hpc.imperial.ac.uk/resolve/?doi=9208&file=3
https://data.hpc.imperial.ac.uk/resolve/?doi=9208&file=4
10.14469/hpc/9238
Creative Commons Zero v1.0 Universal
Gaussian 16 (C01) calculation