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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | K21K |
Formula | O528Si215 |
IUPAC InChI Key | UAWLZHHKIXTLPN-NDHLOJNISA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[Si@@]12O[Si@@]34O[Si@@]56O[Si@@]78O[Si@@]9(O)O[Si](O[Si@]%10(O[Si@@](O5)(O[Si@](O[Si](O1)(O)O)(O)O[Si@]15O[Si@@]%11%12O[Si@]%13(O2)O[Si@]2(O)O[Si@]%14%15O[Si](O)(O)O[Si](O)(O)O[Si@@]%16(O[Si@@]%17%18O[Si@@]%19(O%15)O[Si@]%15%20O[Si@@]%21(O%13)O[Si@@]%13%22O[Si@@]%23(O3)O[Si@@]3%24O[Si@@]%25(O7)O[Si@@]7%26O[Si@@]%27(O[Si@@](O6)(O%11)O[Si@@]6%11O[Si@]%28%29O[Si@]%30(O[Si@](O%12)(O[Si@@](O%14)(O)O[Si](O[Si](O1)(O)O)(O)O)O[Si@@]1(O%20)O[Si@]%12(O%27)O[Si@@]%14%20O[Si@]%27%31O[Si@@]%32(O%22)O[Si@@]%22%33O[Si@]%34(O3)O[Si@]3%35O[Si@@]%36%37O[Si@]%38(O%23)O[Si@@]%23(O[Si@@]%39(O%21)O[Si@@](O[Si](O2)(O)O)(O)O[Si@@](O%19)(O[Si](O)(O)O[Si](O%16)(O)O)O[Si@@]2(O[Si@]%16%19O[Si@](O%15)(O%27)O[Si@@]%15%21O[Si@]%27(O)O[Si@@]%40%41O[Si@@]%42(O%31)O[Si@]%31%43O[Si@]%44(O%33)O[Si@@]%33%45O[Si@]%46%47O[Si@@](O%32)(O%37)O[Si@](O%39)(O%16)O[Si@@]%16(O[Si](O)(O)O[Si](O2)(O)O)O[Si@@](O[Si](O%23)(O)O)(O[Si@@](O%36)(O[Si@@](O)(O[Si](O[Si@](O3)(O)O%33)(O)O)O[Si@@](O%47)(O[Si@](O%16)(O)O[Si](O[Si](O)(O)O)(O)O)O[Si](O)(O)O[Si](O[Si@@](O[Si@@](O%42)(O%46)O[Si@@](O%19)(O)O[Si](O%27)(O)O)(O)O[Si@]23O[Si@]%16(O%31)O[Si@]%19%23O[Si@@](O[Si@]%27(O%44)O[Si@]%31(O[Si@@]%32(O%34)O[Si@]%33%34O[Si@@](O%25)(O[Si@]%25(O)O[Si](O)(O)O[Si@@]%36(O[Si@](O%33)(O[Si@@](O[Si](O%31)(O)O)(O)O[Si@@]%31%33O[Si@@]%37(O[Si@]%39(O[Si@@](O7)(O%22)O[Si@]7(O%14)O[Si@@]%14%22O[Si@@]%42%44O[Si@]%46(O[Si@@](O9)(O6)O[Si@@]6(O)O[Si@]9(O[Si@@](O%28)(O)O[Si](O[Si](O[Si@@](O%10)(O%11)O[Si@@](O5)(O)O[Si](O[Si](O)(O)O)(O)O)(O)O)(O)O)O[Si](O)(O)O[Si](O)(O)O[Si@]5(O[Si@]%10%11O[Si@](O9)(O%44)O[Si@@]9(O[Si@](O[Si](O6)(O)O)(O[Si@@](O%46)(O%25)O[Si@]6(O%39)O[Si@](O%22)(O[Si@@](O9)(O)O[Si](O[Si](O[Si@@](O6)(O%36)O[Si@](O%33)(O)O[Si](O[Si](O)(O)O)(O)O)(O)O)(O)O)O[Si@@]6(O[Si@@](O[Si@@](O7)(O%43)O[Si@]79O[Si@@]%22(O[Si@@]%25(O%20)O[Si@]%20(O%15)O[Si@]%15(O1)O[Si@@](O[Si](O%30)(O)O)(O)O[Si@]1(O[Si@@](O%12)(O%29)O%42)O[Si@@]%12(O%25)O[Si@](O%14)(O[Si@](O7)(O)O[Si](O6)(O)O)O[Si@](O%11)(O)O[Si](O[Si@](O[Si@]6(O%12)O[Si@]7(O[Si@@](O%20)(O[Si@@]%11(O)O[Si@@](O%22)(O[Si@](O6)(O)O[Si](O[Si@@](O[Si](O7)(O)O)(O[Si](O%11)(O)O)O)(O)O)O[Si@]6(O[Si](O[Si@](O%41)(O)O[Si@](O%16)(O[Si@](O)(O[Si](O[Si](O%19)(O)O)(O)O)O[Si](O[Si](O3)(O)O)(O)O)O[Si@](O9)(O)O[Si](O6)(O)O)(O)O)O)O[Si@@](O[Si](O[Si@](O%17)(O%15)O)(O)O)(O[Si](O[Si@@](O%18)(O%21)O)(O)O)O)O)(O[Si](O[Si@@](O1)(O)O%10)(O)O)O)(O)O)O%40)(O%37)O[Si@](O%23)(O)O[Si](O[Si](O%31)(O)O)(O)O)O)O)O[Si](O)(O)O[Si](O5)(O)O)O)O%26)O%34)O%27)O[Si](O[Si](O)(O)O)(O)O)O)O[Si@@]1(O[Si](O[Si@](O8)(O[Si@@]3(O[Si@@](O4)(O)O[Si](O)(O)O[Si@@](O%38)(O)O[Si@]4(O[Si@](O%24)(O3)O[Si@@](O1)(O[Si@](O%32)(O)O[Si](O[Si@@](O%35)(O4)O)(O)O)O[Si](O[Si](O)(O)O)(O)O)O[Si](O[Si](O)(O)O)(O)O)O[Si](O[Si](O)(O)O)(O)O)O)(O)O)O)O)(O)O[Si](O[Si@@](O%45)(O)O2)(O)O)(O)O)O[Si](O[Si](O)(O)O)(O)O)O)O)O)O)O%13)O)O[Si](O[Si](O)(O)O)(O)O)O)(O)O |
Number of atoms | 743 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 343066 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.