Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1386 to 1405 of 62969 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-20172aFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-993.847059045; Eh
thumbnail.jpeg26-Apr-20172aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D--1455.23831740; Eh
thumbnail.jpeg22-Feb-20202aGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GENECP-388.521858827; Eh
thumbnail.jpeg8-Mar-20182aFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1565.48974149; Eh
thumbnail.jpeg8-Jan-20202aEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G* GEN-583.384583717; Eh
Login required1-Sep-20232aXie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureRM06DEF2TZVP-1455.4785947; Eh
Login required1-Apr-20222aSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GENECP-420.905808109; Eh
thumbnail.jpeg15-Feb-20232aSharma, Akhilesh KumarGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1826.83284257; Eh
thumbnail.jpeg26-Jan-20172a-2HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-992.888570238; Eh
thumbnail.jpeg26-Jan-20172a-HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-993.372641807; Eh
thumbnail.jpeg15-Feb-20232a_(SP)Sharma, Akhilesh KumarGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ GENECP-2111.8991233; Eh
thumbnail.jpeg15-Feb-20232a_ASharma, Akhilesh KumarGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-886.079766028; Eh
thumbnail.jpeg15-Feb-20232a_A_(SP)Sharma, Akhilesh KumarGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ GENECP-1170.8205377; Eh
thumbnail.jpeg22-Feb-20202a_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-388.6199957; Eh
thumbnail.jpeg26-Apr-20172bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d); LANL2DZ-1971.97027671; Eh
thumbnail.jpeg26-Jan-20172bFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-993.182776456; Eh
thumbnail.jpeg8-Mar-20182bFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-3131.02221906; Eh
thumbnail.jpeg26-Jan-20172b+HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-993.650313558; Eh
thumbnail.jpeg26-Jan-20172b-2HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-992.212731843; Eh
thumbnail.jpeg26-Jan-20172b-HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-992.704629514; Eh