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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required17-Apr-2018O2_dissotiative_adsorption_clean_surfScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1207.22720065; eV
Login required10-Sep-2019OH_radicalBandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; ZORA-def2-TZVP-75.50913536; Eh
thumbnail.jpeg24-Apr-2019P12_P109_charge0_mult1Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1871.67037175; Eh
thumbnail.jpeg24-Apr-2019P12_P109_charge0_mult3Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XD6-31g(d,p); 6-31+g(d,p)-1871.66561262; Eh
thumbnail.jpeg24-Apr-2019P12_P109_charge0_mult5Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XD6-31g(d,p); 6-31+g(d,p)-1871.57920601; Eh
thumbnail.jpeg24-Apr-2019P12_P109_charge1_mult2Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XD6-31g(d,p); 6-31+g(d,p)-1871.51334257; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH13Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.32786558; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH16Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.28354474; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH17Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.28552935; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH21Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.32786558; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH24Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.24773257; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH25Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.27513329; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH28Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.26850686; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH29Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.27182255; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH32Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.33547467; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH33Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.27499734; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH41Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.33547462; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH52Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.22470866; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH53Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.26143184; Eh
thumbnail.jpeg24-Apr-2019P12_P109_OH61Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1947.32555997; Eh