1. Institute of Chemical Research of Catalonia

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 9614 to 9633 of 93567 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024C3aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1496.91347700; Eh
Login required7-Mar-2024C3bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1560.16403354; Eh
thumbnail.jpeg29-Jul-2024C3bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1496.91322597; Eh
thumbnail.jpeg8-Mar-2018c3pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1565.41828498; Eh
thumbnail.jpeg26-Mar-2018C4Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--1111.24814808; eV
thumbnail.jpeg8-Mar-2018c4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1875.11346063; Eh
thumbnail.jpeg30-Apr-2019c4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-2498.2497547; Eh
thumbnail.jpeg4-Sep-2023C4García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-869.618004897; Eh
Login required7-Mar-2024C4García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1675.91806522; Eh
thumbnail.jpeg18-May-2018C4-noCOOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--1094.46817352; eV
thumbnail.jpeg30-Apr-2019c4-pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-2537.5759449; Eh
thumbnail.jpeg30-Apr-2019c4_ClFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-2858.6131334; Eh
thumbnail.jpeg26-Jun-2020c4_Fe_O1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194128.485837; eV
thumbnail.jpeg26-Jun-2020c4_Fe_OH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194147.306619; eV
thumbnail.jpeg26-Jun-2020c4_Fe_OOH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194582.171917; eV
thumbnail.jpeg26-Jun-2020c4_Ni_O1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194128.629241; eV
thumbnail.jpeg26-Jun-2020c4_Ni_OH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194146.891591; eV
thumbnail.jpeg26-Jun-2020c4_Ni_OOH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194582.474696; eV
thumbnail.jpeg26-Jun-2020c4_Zn_O1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194129.121031; eV
thumbnail.jpeg26-Jun-2020c4_Zn_OH1Chuong Nguyën, HuuQuantumEspresso; 6.2; 13949:13950Geometry optimizationPBEUltrasoft-194147.702101; eV
Showing results 9614 to 9633 of 93567 < previous   next >