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_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point MinimumDFT--40.42712213; Eh
Login required15-Jul-2025CH4_F12_RI-CCSDT_cc-pVTZ-F12_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimizationDFT--40.42706806; Eh
Login required15-Jul-2025CH4_DLPNO-CCSDT_CBSTQ_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point MinimumDFT--40.42712213; Eh
Login required15-Jul-2025CH4_DLPNO-CCSDT_CBSTQ_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimizationDFT--40.42706806; Eh
Login required15-Jul-2025CH4_B3LYP_def2-QZVP_spMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVP; def2-TZVP/C; def2/J-40.50643921; Eh
Login required15-Jul-2025CH4_BP86_def2-QZVP_spMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVP; def2-TZVP/C; def2/J-40.53487529; Eh
Login required15-Jul-2025CH4_BP86_def2-QZVP_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point MinimumDFT--40.42712213; Eh
Login required15-Jul-2025CH4_BP86_def2-TZVP_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimizationDFT--40.42706806; Eh
Login required15-Jul-2025CH4_BP86_def2-QZVP_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimizationDFT--40.42706806; Eh
Login required15-Jul-2025CH3_revPBE0_def2-QZVP_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point MinimumDFT--39.74849228; Eh
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