Upload 07-11-2005 15:05 (Day-Month-Year, Paris time)
Update 27-09-2011 17:28 (Day-Month-Year, Paris time)
Firstname Francois-Yves
Lastname Dupradeau
Institute UFR de pharmacie, UPJV
City Amiens
Country FRANCE
Molecule keywords
EtOH | C2H6O | Alcohol | Organic molecule | Solvent |
Abstract
Author(s) F.-Y. Dupradeau, A. Pigache, T. Zaffran, C. Savineau, R. Lelong, N. Grivel, D. Lelong, W. Rosanski and P. Cieplak
Journal Phys. Chem. Chem. Phys.
Year 2010
Volume 12
Page(s) 7821-7839
Number of Tripos mol2 file(s) provided by the author(s) 1
Contain charge values & information about molecular topology
No | Name | Download | Wikipedia | 3D Display 1 | 3D Display 2 |
---|---|---|---|---|---|
1 | Ethanol |
File(s) provided to the PDB format
No | Molecule name | Conformation No | Reorientation procedure | Mol. orientation No | Download | Wikipedia |
---|---|---|---|---|---|---|
1 | Ethanol | 2 | Rigid Body Reorient Algo | 4 |
Information regarding Quantum Calculations
Geometry optimization
Program 1 GAUSSIAN 1998
Theory level 1 HF
More information 1 Opt=VTight
Basis set 1 6-31G*
Molecular electrostatic potential computation
Program 2 GAUSSIAN 1998
Theory level 2 HF
More information 2 IOp(6/33=2) NoSymm
Basis set 2 6-31G*
Algorithm CONNOLLY SURFACE
Program RESP
Number of stage(s) 2
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