10.14469/HPC/9525
Rzepa, Henry
Henry
Rzepa
https://orcid.org/0000-0002-8635-8390
Imperial College London
TS1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1712.699326, => G = -1714.704028 => SVPP G = -1712.701415
Imperial College London
2021
Results
-1712.701415
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
SWHHBFDHELWCBW-NAFMCOLYSA-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=9525
https://data.hpc.imperial.ac.uk/resolve/?doi=9525&file=1
https://data.hpc.imperial.ac.uk/resolve/?doi=9525&file=2
https://data.hpc.imperial.ac.uk/resolve/?doi=9525&file=3
https://data.hpc.imperial.ac.uk/resolve/?doi=9525&file=4
10.14469/hpc/9238
Creative Commons Zero v1.0 Universal
Gaussian 16 (C01) calculation