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 428 to 447 of 1385 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-May-2023GPuiggalĂ­ I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3784.93712549; Eh
thumbnail.jpeg1-Mar-2024/Gas_phase C(g)Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--1.26153992; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO(g)Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.80487855; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO2(g)Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--22.99415424; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO2(g)-10degStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--22.91780751; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO2(g)-20degStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--22.70923558; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO2(g)-30degStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--22.34584349; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO2(g)-40degStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--21.79996532; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO2(g)-50degStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--21.02338586; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO2(g)-60degStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--19.93355428; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO2(g)-C-shift-1Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--22.95020123; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO2(g)-C-shift-2Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--22.84263774; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO2(g)-C-shift-3Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--22.66141095; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO2(g)-C-shift-4Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--22.40354541; eV
thumbnail.jpeg1-Mar-2024/Gas_phase CO2(g)-C-shift-5Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--22.06478635; eV
thumbnail.jpeg1-Mar-2024/Gas_phase COH(g)Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--15.29867866; eV
thumbnail.jpeg1-Mar-2024/Gas_phase COOH(g)Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--24.38171752; eV
thumbnail.jpeg1-Mar-2024/Gas_phase H(g)Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--1.11763250; eV
thumbnail.jpeg1-Mar-2024/Gas_phase H2(g)Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--6.77533039; eV
thumbnail.jpeg1-Mar-2024/Gas_phase H2O(g)Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--14.25038397; eV