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 120 to 139 of 738 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-O_-8_19Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-6999.29953312; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OH2_-6_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7000.22662587; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OH_-6_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-6999.52672386; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OH_-7_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-6999.77492492; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OO_-7_20coordBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7074.27646388; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OO_-7_20decoordBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7074.27375280; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OO_-7_22decoordBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7074.29900807; Eh
Login required27-Feb-2017C-gas-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---768.98343082; eV
Login required1-Feb-2017/C2(7892)-C70 Sc2S@C2(7892)-C70Cl4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.38582430; Eh
Login required1-Feb-2017/C2v(11188)-C72 C2v(11188)-C72H4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.70263198; Eh
Login required2-Feb-2017/C2v(1809)-C60 C2v(1809)-C60Cl2_(1)Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.29262006; Eh
Login required1-Feb-2017/C2v(1809)-C60 C2v(1809)-C60Cl4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.45356598; Eh
Login required1-Feb-2017/C2v(1809)-C60 C2v(1809)-C60HMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.26650767; Eh
Login required2-Feb-2017/C2v(1809)-C60 C2v(1809)-C60H2_(2)Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.42653029; Eh
Login required2-Feb-2017/C2v(1809)-C60 Ca@C2v(1809)-C60F4_(2)Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.82795034; Eh
Login required2-Feb-2017/C2v(1809)-C60 Ca@C2v(1809)-C60H2Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.52493920; Eh
Login required1-Feb-2017/C2v(1809)-C60 Ca@C2v(1809)-C60H4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.82672167; Eh
Login required2-Feb-2017/C2v(1809)-C60 Sr@C2v(1809)-C60F2Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.54495439; Eh
Login required1-Feb-2017/C2v(1809)-C60 Sr@C2v(1809)-C60F4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.84305908; Eh
Login required2-Feb-2017/C2v(4059)-C66 C2v(4059)-C66Cl10Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-21.91728344; Eh