1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required15-Jul-2025CH4_DLPNO-CCSDT_aug-cc-pVTZ_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimizationDFT--40.42706806; Eh
Login required15-Jul-2025CH4_DLPNO-CCSDT_aug-cc-pVQZ_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimizationDFT--40.42706806; Eh
Login required15-Jul-2025CH3_WB97X-D4_def2-QZVPP_spMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVPP; def2-TZVP/C; def2/J-39.87704274; Eh
Login required15-Jul-2025CH4_B2PLYP_def2-QZVP_spMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVP; def2-TZVP/C; def2/J-40.42606542; Eh
Login required15-Jul-2025CH4_B3LYP_def2-QZVP_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point MinimumDFT--40.42712213; Eh
Login required15-Jul-2025CH4_B2PLYP_def2-QZVP_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point MinimumDFT--40.42712213; Eh
Login required15-Jul-2025CH4_B3LYP_def2-QZVP_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimizationDFT--40.42706806; Eh
Login required15-Jul-2025CH4_B2PLYP_def2-QZVP_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimizationDFT--40.42706806; Eh
Login required15-Jul-2025CH3_revDSD-PBEP86-D4_2021_def2-QZVP_spMulks, FlorianOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP; def2-TZVP/C; def2/J-39.68462450124762; Eh
Login required15-Jul-2025CH3_revDSD-PBEP86-D4_2021_def2-TZVP_spMulks, FlorianOrca; 6.0.0; RELEASESingle pointDFTdef2-TZVP; def2-TZVP/C; def2/J-39.68141780543902; Eh
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