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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=NCS/R2=H HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3673.33767802; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/R2=Br HS_para_Br_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -10279.0457770; 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=NCBH3/R2=Cl HS_para_Cl_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -3937.52665357; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/R2=Br LS_para_Br_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -10279.0650461; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/R2=Cl LS_para_Cl_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -3937.54571598; 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 | |||
![]() | 20-Jul-2022 | /DFT/R1=Et/L2=NCS HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3598.09026505; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=Et/L2=NCS LS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3598.10527636; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=H/L2=NCS HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3519.44998501; Eh |
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