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=CF3 HS_para_CF3_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3570.19314753; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/R2=CF3 LS_para_CF3_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3570.21427606; 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=NCO/R2=OH HS_para_OH_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -2930.20556386; 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=NCO/R2=OH LS_para_OH_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -2930.20595827; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/R2=Me LS_para_Me_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -2676.66554651; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCO/R2=Cl LS_para_Cl_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -4083.32917154; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCS/R2=OH HS_para_OH_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -3899.11005559; Eh | ||||
20-Jul-2022 | /DFT/R1=OEt/L2=NCO/R2=Cl HS_para_Cl_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -4083.32704678; Eh |
Results 651-660 of 697 (Search time: 0.002 seconds).
Discover
Subject
Program name
- 697 Gaussian