1. Barcelona Supercomputing Center

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Showing results 1 to 20 of 1018  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Jan-20241-buten-3-iumMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-155.83388124; Eh
thumbnail.jpeg4-Jan-20241-buten-3-ium+1eMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-156.09085607; Eh
thumbnail.jpeg4-Jan-20241-buten-3-ium+2eMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-156.05360268; Eh
thumbnail.jpeg4-Jan-2024acetoneMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-192.63159710; Eh
thumbnail.jpeg4-Jan-2024acetone+1eMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-192.55149893; Eh
thumbnail.jpeg4-Jan-2024acetone+2eMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-192.32272730; Eh
thumbnail.jpeg4-Jan-2024acetone_opt+1eMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-192.57127450; Eh
thumbnail.jpeg4-Jan-2024acetone_opt+1e+1eMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-192.31998905; Eh
thumbnail.jpeg4-Jan-2024acetone_opt+1e-1eMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-192.59770748; Eh
thumbnail.jpeg4-Jan-2024benzo-a-pyrene-1eMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-766.91415829; Eh
thumbnail.jpeg4-Jan-2024benzo-a-pyrene-2eMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-766.51351417; Eh
thumbnail.jpeg4-Jan-2024benzo_a_pyreneMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-767.14702439; Eh
thumbnail.jpeg4-Jan-2024butenoneMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-230.60514076; Eh
thumbnail.jpeg4-Jan-2024butenone+1eMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-230.57615812; Eh
thumbnail.jpeg4-Jan-2024butenone+2eMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-230.31778734; Eh
Login required15-Jul-2025C_B2PLYP_def2-QZVP__optMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFT--37.75397350; Eh
Login required15-Jul-2025C_B2PLYP_def2-QZVP__spMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVP; def2-TZVP/C; def2/J-37.80641494; Eh
Login required15-Jul-2025C_B2PLYP_def2-QZVP_optMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFT--37.75397350; Eh
Login required15-Jul-2025C_B2PLYP_def2-QZVP_spMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVP; def2-TZVP/C; def2/J-37.80641494; Eh
Login required15-Jul-2025C_B3LYP_def2-QZVP__optMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFT--37.75397350; Eh
Showing results 1 to 20 of 1018  next >