Sentence examples for molecule calculated with from inspiring English sources
The 3D-structures in ZINC are lowest energy conformers (one conformer per molecule) calculated with Omega [50].
Figure 3 HOMO and LUMO of the rutin molecule calculated with the M05-2X/6-31+G d,p) model chemistry.
Unfortunately, the Registry database does not have point groups as additional information for the registered molecules, so one cannot search for the largest asymmetric molecule calculated with DFT.
Therefore, it is not possible using our search strategy to find the computationally most demanding molecule calculated with DFT. Figure 8 shows the result of the RPYS performed with the CRExplorer.
The electrodonating and electroaccepting powers and net electrophilicity Δω± of the Naringenin molecule calculated with the M06, M06L, M06-2X and M06-HF density functionals and the MIDIY basis set are presented in Table 3.
The infrared spectrum (IR) for the rutin molecule calculated with the M05-2X/3-21G(d) model chemistry is displayed in Figure 2. The vibrational band assignments have been done using the ChemCraft for Windows molecular visualization program.
Although the solvation free energies of small organic molecules calculated with Equation (4) compared well with experimental results, this solvation model needs to be modified in order to be useful in practical applications because of the neglect of the self-solvation effect.
There was a high correlation (R of 0.994) between the numbers of molecules calculated with LRE and average standard curves.
The ultraviolet spectrum (UV-Vis) of the rutin molecule was calculated with TDDFT using the M05-2X/6-31+G d,p) model chemistry.
Weight loss, thermometric, polarization and inhibition efficiency (IE) for PSC molecules 1 5 calculated with concentration of: 1 × 10−4 M at 303 K are collected in Table 5.
GraphSim TK fingerprints for DUD-E molecules were calculated with the help of pgopeneye, an OpenEye PostgreSQL cartridge (unpublished), which makes the required functions from several OpenEye C++ toolkits accessible as SQL functions.
