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Showing results 193731 to 193750 of 317914 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jul-20234_gas_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--1367.37273609; Eh
thumbnail.jpeg3-May-20234_gas_spMulks, FlorianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)aug-cc-pVTZ; aug-cc-pVTZ/C-404.59117641; Eh
thumbnail.jpeg24-Jul-20234_gas_spMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1366.50295762; Eh
thumbnail.jpeg24-Jul-20234_H-_at_carbon_gas_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--1368.27120993; Eh
thumbnail.jpeg24-Jul-20234_H-_at_carbon_gas_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--1368.27119171; Eh
thumbnail.jpeg24-Jul-20234_H-_at_carbon_gas_spMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1367.36763669; Eh
thumbnail.jpeg24-Jul-20234_H-_at_carbon_mecn_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--1368.33841609; Eh
thumbnail.jpeg24-Jul-20234_H-_at_carbon_mecn_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--1368.33839018; Eh
thumbnail.jpeg24-Jul-20234_H-_at_carbon_mecn_spMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1367.43814096; Eh
thumbnail.jpeg24-Jul-20234_H-_at_phos_gas_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--1368.20423922; Eh
thumbnail.jpeg24-Jul-20234_H-_at_phos_gas_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--1368.20425154; Eh
thumbnail.jpeg24-Jul-20234_H-_at_phos_gas_spMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1367.29693731; Eh
thumbnail.jpeg24-Jul-20234_H-_at_phos_mecn_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--1368.26946211; Eh
thumbnail.jpeg24-Jul-20234_H-_at_phos_mecn_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--1368.26944701; Eh
thumbnail.jpeg24-Jul-20234_H-_at_phos_mecn_spMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1367.36257553; Eh
thumbnail.jpeg3-May-20234_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--406.10575857; Eh
thumbnail.jpeg24-Jul-20234_mecn_hessMulks, FlorianOrca; 5.0.3; RELEASESingle point MinimumDFT--1367.59500100; Eh
thumbnail.jpeg24-Jul-20234_mecn_optMulks, FlorianOrca; 5.0.3; RELEASEGeometry optimizationDFT--1367.59503661; Eh
thumbnail.jpeg24-Jul-20234_mecn_spMulks, FlorianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1366.72790241; Eh
thumbnail.jpeg27-Jul-20234_neutralAhmed, YusefGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062XDEF2SVP-289.632224853; Eh
Showing results 193731 to 193750 of 317914 < previous   next >