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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=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=NCO/R2=Cl HS_para_Cl_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -4083.32704678; 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=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=NCO/R2=Br LS_para_Br_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -10424.8493205; 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=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=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 |
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- 102 UTPSSh