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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=NCS/R2=Cl LS_para_Cl_substituted | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP GEN | -5052.23607203; 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 | |||
 | 25-Jul-2022 | /fe_ch4/doublet fe-ch3oh-2 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7489.1010631; Eh | |||
 | 25-Jul-2022 | /mn mn_3 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7335.8268052; Eh | |||
 | 25-Jul-2022 | /tc tc_1 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6265.6615775; Eh | |||
 | 25-Jul-2022 | /fe_ch4/doublet feoh-ch3-or-2 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7489.0257158; Eh | |||
 | 25-Jul-2022 | /fe fe_8 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7448.4600542; Eh | |||
 | 25-Jul-2022 | /ru ru_8 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6279.5833184; Eh | |||
 | 25-Jul-2022 | /fe fe_6 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7448.4720331; Eh | |||
 | 25-Jul-2022 | /ru ru_6 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6279.6347168; Eh |
Results 1831-1840 of 2340 (Search time: 0.003 seconds).