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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 | NA (hh:mm:ss) |
| Molecule Type | heteromolecule |
| Residue Name (RNME) | AON |
| Formula | None |
| IUPAC InChI Key | None |
| IUPAC InChI | None |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NULL |
| Number of atoms | 10 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 567 |
| Visibility | Public |
| Molecule Tags |
| Force Field Version | 53A5 (IFP53A5.dat) |
| Upload Date | 2009-09-25 21:16:51 |
| Literature Reference | Link |
| Author | Name | Description | Link |
|---|---|---|---|
| Oostenbrink, Villa, Mark and V ... | 512 aceton | Rectangular box; 512 molecules | Link |
| Oostenbrink, Villa, Mark and V ... | 512 acetone | Rectangular box; 512 molecules | Link |
The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) > | Compare |
|---|---|---|---|---|---|---|---|
| 17429 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 17430 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 17431 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 17432 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 17433 | None | - | 21 | -1 | Manual | N/A | Compare with |
| 17434 | None | - | 21 | -1 | Manual | N/A | Compare with |
| 17435 | None | - | 21 | -1 | Manual | N/A | Compare with |
| 17436 | None | - | 21 | -1 | Manual | N/A | Compare with |
| 17437 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 17438 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 17439 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 17440 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 17441 | None | - | 28 | 1 | Manual | N/A | Compare with |
| 17442 | None | - | 28 | 1 | Manual | N/A | Compare with |
| 17443 | None | - | 28 | 1 | Manual | N/A | Compare with |
| 17444 | None | - | 28 | 1 | Manual | N/A | Compare with |
| 17445 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17446 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17447 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17448 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17449 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17450 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17451 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17452 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17453 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17454 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17455 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17456 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17457 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17458 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17459 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17460 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17461 | None | - | 22 | 0 | Manual | N/A | Compare with |
| 17462 | None | - | 22 | 0 | Manual | N/A | Compare with |
| 17463 | None | - | 22 | 0 | Manual | N/A | Compare with |
| 17464 | None | - | 22 | 0 | Manual | N/A | Compare with |
| 17465 | None | - | 31 | 0 | Manual | N/A | Compare with |
| 17466 | None | - | 31 | 0 | Manual | N/A | Compare with |
| 17467 | None | - | 31 | 0 | Manual | N/A | Compare with |
| 17468 | None | - | 31 | 0 | Manual | N/A | Compare with |
| 17469 | None | - | 24 | 0 | Manual | N/A | Compare with |
| 17470 | None | - | 24 | 0 | Manual | N/A | Compare with |
| 17471 | None | - | 24 | 0 | Manual | N/A | Compare with |
| 17472 | None | - | 24 | 0 | Manual | N/A | Compare with |
| 17473 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17474 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17475 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17476 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17477 | None | - | 27 |