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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=OH LS_para_OH_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP GEN | -3899.11832521; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=NO2 LS_para_NO2_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP GEN | -10296.9279191; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=Br LS_para_Br_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP GEN | -17403.5468528; Eh | ||||
20-Jul-2022 | /DFT/R1=OBu/L2=NCS LS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -3752.00880827; 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=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=NCBH3/R2=OMe HS_para_OMe_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -2902.37253643; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/R2=NH2 HS_para_NH2_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -2724.79736793; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=OH LS_para_OH_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP GEN | -9908.91139934; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCO/R2=Br HS_para_Br_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP GEN | -10424.8469676; Eh |
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