Browsing by Subject density functional theory

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Showing results 1 to 20 of 169  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required24-Apr-2019G32_G89_charge0_mult1Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1872.81500513; Eh
Login required24-Apr-2019G32_G89_charge0_mult3Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XD6-31g(d,p); 6-31+g(d,p)-1872.77298417; Eh
Login required24-Apr-2019G32_G89_charge1_mult2Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XD6-31g(d,p); 6-31+g(d,p)-1872.68726082; Eh
Login required24-Apr-2019G32_G89_charge1_mult4Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XD6-31g(d,p); 6-31+g(d,p)-1872.63661995; Eh
Login required24-Apr-2019G32_G89_OH12Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.50603718; Eh
Login required24-Apr-2019G32_G89_OH13Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.49952448; Eh
Login required24-Apr-2019G32_G89_OH16Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.46733675; Eh
Login required24-Apr-2019G32_G89_OH21Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.50603723; Eh
Login required24-Apr-2019G32_G89_OH24Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.44518454; Eh
Login required24-Apr-2019G32_G89_OH25Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.44920775; Eh
Login required24-Apr-2019G32_G89_OH33Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.46874617; Eh
Login required24-Apr-2019G32_G89_OH36Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.43391661; Eh
Login required24-Apr-2019G32_G89_OH41Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.52607481; Eh
Login required24-Apr-2019G32_G89_OH44Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.45149705; Eh
Login required24-Apr-2019G32_G89_OH52Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.43579960; Eh
Login required24-Apr-2019G32_G89_OH61Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.50313460; Eh
Login required24-Apr-2019G32_G89_OH72Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.43376246; Eh
Login required24-Apr-2019G32_G89_OH81Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.46266350; Eh
Login required24-Apr-2019G32_G89_OH92Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.44802623; Eh
Login required24-Apr-2019G32_G89_OH93Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1948.45027961; Eh