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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=Cl HS_para_Cl_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -11062.0150176; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=OH HS_para_OH_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -9908.90069044; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=Cl LS_para_Cl_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -11062.0273801; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=NO2 HS_para_NO2_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -10296.9143812; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=Br HS_para_Br_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -17403.5343346; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=F HS_para_F_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -9980.96863337; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=H HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -9683.12770747; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=H LS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -9683.14096736; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/R2=OH HS_para_OH_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -2784.41275784; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=CF3 HS_para_CF3_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -10694.6828620; Eh |
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