| Molecule Type | heteromolecule |
| Residue Name (RNME) | G058 |
| Formula | C6H6 |
| IUPAC InChI Key | UHOVQNZJYSORNB-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |
| IUPAC Name | BENZENE |
| Common Name | Benzene |
| Canonical SMILES (Daylight) | c1ccccc1 |
| Number of atoms | 12 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 804 |
| ChemSpider ID | 236 |
| ChEMBL ID | 277500 |
| PDB hetId | BNZ |
| Visibility | Public |
| Molecule Tags | ATB3.0 validation Boulanger et al. Dodda et al. Gerber Marenich et al. Mobley et al. phenyl Shivakumar et al. |
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OFraMP_ID: 43OFraMP_hash: 3b2e6Total charge: 0.0 C1: -0.126
C2: -0.126
C3: -0.126
C4: -0.126
C5: -0.126
C6: -0.126
H1: 0.126
H2: 0.126
H3: 0.126
H4: 0.126
H5: 0.126
H6: 0.126Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 3 days, 0:00:00 (hh:mm:ss) |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | ATB3.0 hexane |
| Result | -17.3 +/- 1.5 kJ.mol-1 |
| Experimental Solvent | hexane |
| Experimental Value | -16.6 +/- 0.8 kJ.mol-1 |
| ATB Version | 3.0 |
| Completion Date | 2018-10-12 |
Access to this feature is currently restricted
| Status | Completed |
| TI Solvent | SPC water |
| Result | -3.2 +/- 0.5 kJ.mol-1 |
| Experimental Solvent | water |
| Experimental Value | -3.8 +/- 0.8 kJ.mol-1 |
| ATB Version | 3.0 |
| Completion Date | 2018-10-12 |
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
