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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=Pr/L2=NCS HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3637.42034117; Eh | |||
| 20-Jul-2022 | /DFT/R1=Pr/L2=NCS LS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3637.43502644; Eh | |||
| 20-Jul-2022 | /DFT/R1=OMe/L2=NCS HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3634.00252729; Eh | |||
| 20-Jul-2022 | /DFT/R1=OMe/L2=NCS LS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3634.01515392; Eh | |||
| 20-Jul-2022 | /DFT/R1=OPr/L2=NCS LS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3712.67869250; Eh | |||
| 20-Jul-2022 | /DFT/R1=OPr/L2=NCS HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3712.66758012; Eh | |||
| 20-Jul-2022 | /DFT/R1=H/L2=NCS HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3519.44998501; Eh | |||
| 20-Jul-2022 | /DFT/R1=Me/L2=NCS LS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3558.78542505; Eh | |||
| 20-Jul-2022 | /DFT/R1=H/L2=NCS LS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3519.46324565; Eh | |||
| 20-Jul-2022 | /DFT/R1=OiPr/L2=NCS HS_no_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3712.67148434; Eh |
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