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Showing results 193424 to 193443 of 197638 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Jan-2021CLaconsay, CroixGaussian; 09; ES64L-G09RevD.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg8-Jun-2020c_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-1729.68631980; Eh
thumbnail.jpeg8-Jun-2020c_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-1729.56179868; Eh
thumbnail.jpeg7-Oct-2019CaF2(100)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--139.14574471; eV
thumbnail.jpeg5-May-2021/Carbocations/DFT EthyliumIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-78.86687884; Eh
thumbnail.jpeg5-May-2021/Carbocations/DFT IsopropyliumIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-118.21737916; Eh
thumbnail.jpeg5-May-2021/Carbocations/DFT tert-butyliumIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-157.56334314; Eh
thumbnail.jpeg5-May-2021/Carbocations/DLPNO-CCSDT EthyliumIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-78.34609720; Eh
thumbnail.jpeg5-May-2021/Carbocations/DLPNO-CCSDT IsopropyliumIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-117.42879288; Eh
thumbnail.jpeg5-May-2021/Carbocations/DLPNO-CCSDT tert-butyliumIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-156.50471503; Eh
thumbnail.jpeg7-Oct-2019CaS(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--98.49976087; eV
thumbnail.jpeg7-Oct-2019CaSe(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--92.73192752; eV
thumbnail.jpeg18-May-2021/CASSCF_NEVPT2/LS/ECLIPSED Cr(1,2,3,4,5,6,7-Me_ind)2_EC_lsNavarro, LaiaOrca; 4.0.0.2; RELEASESingle pointROHF; casscf--
thumbnail.jpeg18-May-2021/CASSCF_NEVPT2/LS/ECLIPSED Cr(1,2,3-Me_ind)2_EC_lsNavarro, LaiaOrca; 4.0.0.2; RELEASESingle pointROHF; casscf--
thumbnail.jpeg18-May-2021/CASSCF_NEVPT2/LS/ECLIPSED Cr(1,3-Me_ind)2_EC_lsNavarro, LaiaOrca; 4.0.0.2; RELEASESingle pointROHF; casscf--
thumbnail.jpeg18-May-2021/CASSCF_NEVPT2/LS/ECLIPSED Cr(1-Me_ind)2_EC_lsNavarro, LaiaOrca; 4.0.0.2; RELEASESingle pointROHF; casscf--
thumbnail.jpeg18-May-2021/CASSCF_NEVPT2/LS/ECLIPSED Cr(2,4,5,6,7-Me_ind)2_EC_lsNavarro, LaiaOrca; 4.0.0.2; RELEASESingle pointROHF; casscf--
thumbnail.jpeg18-May-2021/CASSCF_NEVPT2/LS/ECLIPSED Cr(2,4,7-Me_ind)2_EC_lsNavarro, LaiaOrca; 4.0.0.2; RELEASESingle pointROHF; casscf--
thumbnail.jpeg18-May-2021/CASSCF_NEVPT2/LS/ECLIPSED Cr(2-Me_ind)2_EC_lsNavarro, LaiaOrca; 4.0.0.2; RELEASESingle pointROHF; casscf--
thumbnail.jpeg18-May-2021/CASSCF_NEVPT2/LS/ECLIPSED Cr(4,7-Me_ind)2_EC_lsNavarro, LaiaOrca; 4.0.0.2; RELEASESingle pointROHF; casscf--