1. Barcelona Supercomputing Center

Browsing by Subject COFs

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 1 to 20 of 2160  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_105 singletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-311G(D,P)-2933.47295940; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_105 tripletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Single point StructureUPBE1PBE6-311G(D,P)-2933.4729477; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_120 singletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-311G(D,P)-2933.47146848; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_120 tripletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Single point StructureUPBE1PBE6-311G(D,P)-2933.4713733; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_135 singletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-311G(D,P)-2933.46701014; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_135 tripletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Single point StructureUPBE1PBE6-311G(D,P)-2933.4667584; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_15 singletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-311G(D,P)-2933.45519478; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_15 tripletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Single point StructureUPBE1PBE6-311G(D,P)-2933.4545595; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_150 singletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-311G(D,P)-2933.45826057; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_150 tripletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Single point StructureUPBE1PBE6-311G(D,P)-2933.4578174; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_165 singletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-311G(D,P)-2933.44436640; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_165 tripletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Single point StructureUPBE1PBE6-311G(D,P)-2933.4436934; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_30 singletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-311G(D,P)-2933.46762625; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_30 tripletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Single point StructureUPBE1PBE6-311G(D,P)-2933.4671985; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_45 singletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-311G(D,P)-2933.47449910; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_45 tripletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Single point StructureUPBE1PBE6-311G(D,P)-2933.4742491; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_60 singletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-311G(D,P)-2933.47680137; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_60 tripletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Single point StructureUPBE1PBE6-311G(D,P)-2933.4767012; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_75 singletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-311G(D,P)-2933.47579421; Eh
Login required9-May-2025/ANA/In-plane/Conformational_profile/Electric_field_0_1_V_AA/Rotation_Angle_75 tripletJutglar Lozano, KílianGaussian; 09; ES64L-G09RevD.01Single point StructureUPBE1PBE6-311G(D,P)-2933.4757797; Eh
Showing results 1 to 20 of 2160  next >