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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Jul-2022/fe_c6h12/doublet feoh-c6h11-or-2Skjelstad, Bastian BjerkemGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP-7684.4814764; Eh
thumbnail.jpeg25-Jul-2022/fe_c6h12/doublet feo-c6h12-haa-2Skjelstad, Bastian BjerkemGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP-7684.4725129; Eh
thumbnail.jpeg25-Jul-2022/fe_c6h12/doublet feo-cpcm_c6h12-2Skjelstad, Bastian BjerkemGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP-7448.4821327; Eh
thumbnail.jpeg25-Jul-2022/fe_c6h12/doublet feoh-c6h11-2Skjelstad, Bastian BjerkemGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP-7684.4905404; Eh
thumbnail.jpeg25-Jul-2022/fe_c6h12/doublet feo-c6h12-2Skjelstad, Bastian BjerkemGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP-7684.4813675; Eh
thumbnail.jpeg25-Jul-2022/fe_c6h12/doublet fe-cpcm_c6h12-2Skjelstad, Bastian BjerkemGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP-7373.280278; Eh
thumbnail.jpeg25-Jul-2022/fe_c6h12/doublet fe-c6h11oh-2Skjelstad, Bastian BjerkemGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP-7684.5604066; Eh
thumbnail.jpeg25-Jul-2022/ru_ch4/quartet ru-cpcm_chcl3-4Skjelstad, Bastian BjerkemGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP-6204.381534; Eh
thumbnail.jpeg25-Jul-2022/ru_ch4/quartet ru-ch3oh-4Skjelstad, Bastian BjerkemGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP-6320.1913231; Eh
thumbnail.jpeg25-Jul-2022/mn mn_5Skjelstad, Bastian BjerkemGaussian; 16; ES64L-G16RevC.01Geometry optimization StructureUTPSShDEF2SVP DEF2TZVP-7335.8042215; Eh
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