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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=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 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 | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/R2=NO2 HS_para_NO2_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -3172.41885141; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/R2=NO2 LS_para_NO2_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -3172.44200381; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/R2=OMe LS_para_OMe_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2902.38954267; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/R2=NH2 LS_para_NH2_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2724.81323030; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/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=NCBH3/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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