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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=OBu/L2=NCS HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3751.99745592; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=OPr/L2=NCS HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3712.66758012; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=CF3 LS_para_CF3_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -4684.90662824; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=CF3 HS_para_CF3_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -4684.89450844; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=OMe HS_para_OMe_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -4017.06764049; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=NMe2 LS_para_NMe2_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -4075.43095466; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=NMe2 HS_para_NMe2_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -4075.42296629; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=Me LS_para_Me_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -3791.35321712; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=Me HS_para_Me_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3791.34284385; Eh | |||
![]() | 20-Jul-2022 | /DFT/R1=Bu/L2=NCS HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3676.74905857; Eh |
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