1. Barcelona Supercomputing Center

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 193235 to 193254 of 318057 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required25-Aug-20212a-alt_conf_24Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_26Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_36Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_4Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_44Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_48Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_5Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_51Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_72Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_83Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_85Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_89Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_9Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
Login required25-Aug-20212a-alt_conf_97Merrill, AmyGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg9-Jan-20212a-bKojasoy, VolgaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-
thumbnail.jpeg9-Jan-20212a-gasKojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYP6-31G(D)-
thumbnail.jpeg25-Sep-20232a-optPhung, QuanOrca; 5.0.4; RELEASEGeometry optimizationDFTDEF2-SVP; def2-TZVP-10444.13735624; Eh
thumbnail.jpeg25-Sep-20232a-tddftPhung, QuanOrca; 5.0.4; RELEASESingle point-SARC-ZORA-TZVP-185693.12060938; Eh
thumbnail.jpeg2-Aug-20212a_aqCastro, Abril C.ADF; Geometry optimizationPBETZ2P-8.01487933; Eh
thumbnail.jpeg2-Aug-20212a_aq_CB7Castro, Abril C.ADF; 2019Geometry optimizationPBETZ2P-40.12624262; Eh
Showing results 193235 to 193254 of 318057 < previous   next >