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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=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=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=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=NH2 LS_para_NH2_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -9849.28852414; Eh | |||
| 20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=F LS_para_F_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -9980.97946120; Eh | |||
| 20-Jul-2022 | /DFT/R1=OEt/L2=NCBH3/R2=OH LS_para_OH_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP GEN | -2784.42928563; Eh | |||
| 20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=CF3 LS_para_CF3_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -10694.6970226; Eh | |||
| 20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=OMe LS_para_OMe_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -10026.8694577; Eh | |||
| 20-Jul-2022 | /DFT/R1=OEt/L2=NCSe/R2=Me LS_para_Me_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -9801.14591919; 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 |
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