Browsing by Subject Ab initio calculations

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 170 to 189 of 368 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_thiolate_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2779.98074471; Eh
thumbnail.jpeg18-Oct-2022coBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-112.7516791; Eh
thumbnail.jpeg19-Oct-2022coBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-112.7516791; Eh
thumbnail.jpeg18-Oct-2022co2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-187.657814; Eh
thumbnail.jpeg19-Oct-2022co2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-187.657814; Eh
thumbnail.jpeg18-Oct-2022fcnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-191.7140447; Eh
thumbnail.jpeg19-Oct-2022fcnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-191.7140447; Eh
Login required1-Feb-2019gaussian01Lledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYP--
thumbnail.jpeg18-Oct-2022h1Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-1.0898042; Eh
thumbnail.jpeg19-Oct-2022h1Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-1.0898042; Eh
thumbnail.jpeg18-Oct-2022h2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-2.173194; Eh
thumbnail.jpeg19-Oct-2022h2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-2.173194; Eh
thumbnail.jpeg18-Oct-2022h2coBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-113.883149; Eh
thumbnail.jpeg19-Oct-2022h2coBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-113.883149; Eh
thumbnail.jpeg18-Oct-2022h2co3Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-263.6961098; Eh
thumbnail.jpeg19-Oct-2022h2co3Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-263.6961098; Eh
thumbnail.jpeg18-Oct-2022h2oBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-76.0407617; Eh
thumbnail.jpeg19-Oct-2022h2oBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-76.0407617; Eh
thumbnail.jpeg18-Oct-2022h2o2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-150.7994411; Eh
thumbnail.jpeg19-Oct-2022h2o2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-150.7994411; Eh