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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=OtBu/L2=NCS HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3751.99433658; Eh | ||||
20-Jul-2022 | /DFT/R1=OtBu/L2=NCS LS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3751.99244130; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=OMe HS_para_OMe_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -10026.8585395; 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=NH2 HS_para_NH2_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -9849.28053212; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=Me HS_para_Me_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -9801.13330369; 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=NCS/R2=F HS_para_F_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3971.17914495; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=NH2 HS_para_NH2_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3839.49157151; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=F LS_para_F_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3971.18770146; Eh |
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