1. Barcelona Supercomputing Center

Browsing by Subject Carbocations

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Showing results 21 to 40 of 302 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jul-20234_Bu_beta_elim_mecn_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--1210.20512083; Eh
thumbnail.jpeg24-Jul-20234_Bu_beta_elim_mecn_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--1210.20509861; Eh
thumbnail.jpeg24-Jul-20234_Bu_beta_elim_mecn_spMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1209.50758452; Eh
thumbnail.jpeg24-Jul-20234_deprot_Bu_alpha_mecn_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--1367.07473183; Eh
thumbnail.jpeg24-Jul-20234_deprot_Bu_alpha_mecn_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--1367.07473043; Eh
thumbnail.jpeg24-Jul-20234_deprot_Bu_alpha_mecn_spMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1366.20063328; Eh
thumbnail.jpeg24-Jul-20234_deprot_DHP-pos2_mecn_hessMulks, FlorianOrca; 5.0.3; RELEASESingle pointDFT--1367.06413961; Eh
thumbnail.jpeg24-Jul-20234_deprot_DHP-pos2_mecn_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--1367.06395759; Eh
thumbnail.jpeg24-Jul-20234_deprot_DHP-pos2_mecn_spMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1366.19295558; Eh
thumbnail.jpeg24-Jul-20234_deprot_DHP-pos3_mecn_hessMulks, FlorianOrca; 5.0.3; RELEASESingle pointDFT--1367.05622747; Eh
thumbnail.jpeg24-Jul-20234_deprot_DHP-pos3_mecn_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--1367.05475633; Eh
thumbnail.jpeg24-Jul-20234_deprot_DHP-pos3_mecn_spMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1366.18584487; Eh
thumbnail.jpeg24-Jul-20234_deprot_DHP-pos4_mecn_hessMulks, FlorianOrca; 5.0.3; RELEASESingle pointDFT--1367.11062474; Eh
thumbnail.jpeg24-Jul-20234_deprot_DHP-pos4_mecn_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--1367.11068763; Eh
thumbnail.jpeg24-Jul-20234_deprot_DHP-pos4_mecn_spMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1366.23491920; Eh
thumbnail.jpeg24-Jul-20234_deprot_Me_mecn_hessMulks, FlorianOrca; 5.0.3; RELEASESingle pointDFT--1367.05241993; Eh
thumbnail.jpeg24-Jul-20234_deprot_Me_mecn_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--1367.05242968; Eh
thumbnail.jpeg24-Jul-20234_deprot_Me_mecn_spMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1366.16841959; Eh
thumbnail.jpeg24-Jul-20234_DHP-pos4_ylidene_mecn_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--553.49477387; Eh
thumbnail.jpeg24-Jul-20234_DHP-pos4_ylidene_mecn_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--553.49478677; Eh
Showing results 21 to 40 of 302 < previous   next >