Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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=NCO/R2=Br HS_para_Br_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP GEN | -10424.8469676; Eh | ||||
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=NCS/R2=Br LS_para_Br_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP GEN | -11393.7556950; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=Br HS_para_Br_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP GEN | -11393.7556950; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=H LS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -3673.34873813; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=OMe LS_para_OMe_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -4017.07609242; 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=NH2 LS_para_NH2_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -3839.49517501; 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 |
Results 21-30 of 33 (Search time: 0.001 seconds).