10.14469/HPC/6344
Rzepa, Henry
Henry
Rzepa
https://orcid.org/0000-0002-8635-8390
Imperial College London
tetrodotoxin, zwitterionic form 1 (Woodward form) + 3H2O G=-1424.666178 DG = -1.5 kcal/mol
Imperial College London
2019
Results
-1424.666178
InChI=1S/C11H17N3O8.3H2O/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5;;;/h2-7,13-19H,1,12H2;3*1H2/t2-,3-,4-,5+,6-,7+,9+,10-,11+;;;/m1.../s1
InChI=1S/C11H23N3O11/c12-8-13-6(17)2-4-9(18,1-15)5-3(16)10(2,14-8)7-11(21-4,22-5)25(26-19,27-20)29-24-28-23-7/h2-7,13-20,24H,1,12H2/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
CYMLGIFNMROUFC-WYNVPTRISA-N
UABSHYZOSXSMCH-QOZOJKKESA-N
Imperial College London
Imperial College Research Computing Service
Rzepa, Henry
Henry
Rzepa
https://orcid.org/0000-0002-8635-8390
Imperial College London
2019
https://data.hpc.imperial.ac.uk/resolve/?ore=6344
https://data.hpc.imperial.ac.uk/resolve/?doi=6344&file=1
https://data.hpc.imperial.ac.uk/resolve/?doi=6344&file=2
https://data.hpc.imperial.ac.uk/resolve/?doi=6344&file=3
https://data.hpc.imperial.ac.uk/resolve/?doi=6344&file=4
https://data.hpc.imperial.ac.uk/resolve/?doi=6344&file=5
10.14469/hpc/6278
Creative Commons: Public Domain Dedication 1.0
Gaussian Calculation