1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required15-Jul-2025CH_B3LYP_def2-QZVP_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point MinimumDFT--38.38291255; Eh
Login required15-Jul-2025CH_B2PLYP_def2-QZVP_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point MinimumDFT--38.38291255; Eh
Login required15-Jul-2025CH_B3LYP_def2-QZVP_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimizationDFT--38.38279298; Eh
Login required15-Jul-2025CH_BP86_def2-QZVP_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point MinimumDFT--38.38291255; Eh
Login required15-Jul-2025CH_BP86_def2-QZVP_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimizationDFT--38.38279298; Eh
Login required15-Jul-2025CH4_revDSD-PBEP86_2021_def2-QZVP_spMulks, FlorianOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP; def2-TZVP/C; def2/J-40.33790234832504; Eh
Login required15-Jul-2025CH4_revDSD-PBEP86_2021_def2-QZVP_hessMulks, FlorianOrca; 6.0.0; RELEASESingle point MinimumDFT--40.42712155375396; Eh
Login required15-Jul-2025CH4_DLPNO-CCSDT_aug-cc-pVTZ_spMulks, FlorianOrca; 5.0.4; RELEASESingle pointDLPNO-CCSD(T)aug-cc-pVTZ; aug-cc-pVTZ/C-40.21364776; Eh
Login required15-Jul-2025CH4_DLPNO-CCSDT_CBSTQ_spMulks, FlorianOrca; 5.0.4; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP/C; def2/J-40.21364776; Eh
Login required15-Jul-2025CH4_F12_RI-CCSDT_cc-pVTZ-F12_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point MinimumDFT--40.42712213; Eh
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