Browsing by Subject DFT

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 97  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required5-May-2023/Bare_ligands bpnp_optIeritano, ChristianOrca; 5.0.3; RELEASEGeometry optimization-def2-TZVPP-912.17513116; Eh
Login required5-May-2023/Bare_ligands dpip_optIeritano, ChristianOrca; 5.0.3; RELEASEGeometry optimization-def2-TZVPP-890.10114769; Eh
thumbnail.jpeg18-Sep-2019CO2Bandeira, NunoADF; 2017Geometry optimization MinimumDFTDZP-0.82216804; Eh
Login required5-May-2023/DFT_Optimization bpnp_Cu2_OH_TFA3_singlet_optIeritano, ChristianOrca; 5.0.3; RELEASEGeometry optimizationHFTyp; UHFdef2-TZVPP-5848.21386581; Eh
Login required5-May-2023/DFT_Optimization bpnp_Cu2_OH_TFA3_triplet_optIeritano, ChristianOrca; 5.0.3; RELEASEGeometry optimizationHFTyp; UHFdef2-TZVPP-5848.21409597; Eh
Login required5-May-2023/DFT_Optimization dpip_Cu2_OH_TFA3_singlet_optIeritano, ChristianOrca; 5.0.3; RELEASEGeometry optimizationHFTyp; UHFdef2-TZVPP-5826.11095504; Eh
Login required5-May-2023/DFT_Optimization dpip_Cu2_OH_TFA3_triplet_optIeritano, ChristianOrca; 5.0.3; RELEASEGeometry optimizationHFTyp; UHFdef2-TZVPP-5826.19291733; Eh
Login required5-May-2023/DLPNO-CCSDT bpnp_Cu2_OH_TFA3_singletIeritano, ChristianOrca; 5.0.3; RELEASESingle pointdlpno-ccsd(t); HFTyp; UHFdef2-TZVPP; def2-TZVPP/c-5832.48580644; Eh
Login required5-May-2023/DLPNO-CCSDT bpnp_Cu2_OH_TFA3_tripletIeritano, ChristianOrca; 5.0.3; RELEASESingle pointdlpno-ccsd(t); HFTyp; UHFdef2-TZVPP; def2-TZVPP/c-5832.48539871; Eh
Login required5-May-2023/DLPNO-CCSDT dpip_Cu2_OH_TFA3_singletIeritano, ChristianOrca; 5.0.3; RELEASESingle pointdlpno-ccsd(t); HFTyp; UHFdef2-TZVPP; def2-TZVPP/c-5810.57088983; Eh
Login required5-May-2023/DLPNO-CCSDT dpip_Cu2_OH_TFA3_tripletIeritano, ChristianOrca; 5.0.3; RELEASESingle pointdlpno-ccsd(t); HFTyp; UHFdef2-TZVPP; def2-TZVPP/c-5810.57229068; Eh
thumbnail.jpeg1-Jul-2022Hf5Bandeira, NunoADF; 2019; 304Single pointPBEc revPBExTZP-
thumbnail.jpeg1-Jul-2022Hf5Bandeira, NunoADF; 2019; 304Single pointPBEc revPBExTZP-
thumbnail.jpeg1-Jul-2022Hf6Bandeira, NunoADF; 2019Single pointPBEc revPBExTZP-
thumbnail.jpeg1-Jul-2022Hf6Bandeira, NunoADF; 2019Single pointPBEc revPBExTZP-
thumbnail.jpeg7-May-2021/NBO pOEt_Ei_TS_NBOIeritano, ChristianGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVPP-
thumbnail.jpeg7-May-2021/NBO pOiPr_Ei_TS_NBOIeritano, ChristianGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVPP-
thumbnail.jpeg7-May-2021/NBO pOtBu_Ei_TS_NBOIeritano, ChristianGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVPP-
Login required5-May-2023/NBO7 bpnp_Cu2_OH_TFA3_triplet_NBO7Ieritano, ChristianGaussian; 16; ES64L-G16RevC.01Single point StructureUwB97XDDEF2TZVPP-5848.1894839; Eh
Login required5-May-2023/NBO7 dpip_Cu2_OH_TFA3_triplet_NBO7Ieritano, ChristianGaussian; 16; ES64L-G16RevC.01Single point StructureUwB97XDDEF2TZVPP-5826.106907; Eh