1. Barcelona Supercomputing Center

Browsing by Subject Ionization potential

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Showing results 1 to 20 of 506  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
Login required15-Jul-2025C_B3LYP_def2-QZVP__spMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVP; def2-TZVP/C; def2/J-37.84021401; Eh
Login required15-Jul-2025C_BP86_def2-QZVP__optMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFT--37.75397350; Eh
Login required15-Jul-2025C_BP86_def2-QZVP__spMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVP; def2-TZVP/C; def2/J-37.85149970; Eh
Login required15-Jul-2025C_BP86_def2-TZVP__optMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFT--37.75397350; Eh
Login required15-Jul-2025C_BP86_def2-TZVP__spMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFTdef2-TZVP; def2-TZVP/C; def2/J-37.84921175; Eh
Login required15-Jul-2025C_BP86_def2-TZVP_optMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFT--37.75397350; Eh
Login required15-Jul-2025C_BP86_def2-TZVP_spMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFTdef2-TZVP; def2-TZVP/C; def2/J-37.84921175; Eh
Login required19-May-2025C_c+1_m2_53350263_optMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFT--37.32810383; Eh
Login required19-May-2025C_c+1_m2_53350263_spMulks, FlorianOrca; 5.0.4; RELEASESingle pointCCSD(T)aug-cc-pVQZ; aug-cc-pVQZ/C-37.29649101; Eh
Login required19-May-2025C_c+1_m4_53350264_optMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFT--37.14922668; Eh
Login required19-May-2025C_c+1_m4_53350264_spMulks, FlorianOrca; 5.0.4; RELEASESingle pointCCSD(T)aug-cc-pVQZ; aug-cc-pVQZ/C-37.16267237; Eh
Login required19-May-2025C_c+2_m1_53350265_optMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFT--36.41447160; Eh
Login required19-May-2025C_c+2_m1_53350265_spMulks, FlorianOrca; 5.0.4; RELEASESingle pointCCSD(T)aug-cc-pVQZ; aug-cc-pVQZ/C-36.40827236; Eh
Login required19-May-2025C_c+2_m3_53350266_optMulks, FlorianOrca; 5.0.4; RELEASESingle pointDFT--36.20878250; Eh
Login required19-May-2025C_c+2_m3_53350266_spMulks, FlorianOrca; 5.0.4; RELEASESingle pointCCSD(T)aug-cc-pVQZ; aug-cc-pVQZ/C-36.23765320; Eh
Login required19-May-2025C_c+3_m2_53165194_optMulks, FlorianOrca; 6.0.0; RELEASESingle pointDFT--34.68925434450529; Eh
Login required19-May-2025C_c+3_m2_53165194_spMulks, FlorianOrca; 6.0.0; RELEASESingle pointCCSD(T)aug-cc-pVQZ; def2-TZVP/C; def2/J-34.72591823359284; Eh
Showing results 1 to 20 of 506  next >