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Showing results 193611 to 193630 of 317984 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required8-Jun-2022/3x3 3x3-2L_ABMu, MantingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-2302.81799857; Eh
Login required8-Jun-2022/3x3 3x3-3L_ABAMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-3454.25895737; Eh
Login required8-Jun-2022/3x3 3x3-3L_ABAMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-3454.25895737; Eh
Login required8-Jun-2022/3x3 3x3-3L_ABCMu, MantingGaussian; 09; ES64L-G09RevE.01Single point StructureRwB97XD6-31G(D) 6-31G(D,P) GEN-3454.25774036; Eh
Login required8-Jun-2022/3x3 3x3-3L_ABCMu, MantingGaussian; 09; ES64L-G09RevE.01Single point StructureRwB97XD6-31G(D) 6-31G(D,P) GEN-3454.25774036; Eh
thumbnail.jpeg10-Nov-20224Liu, LinGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPGENECP-1335.43048978; Eh
thumbnail.jpeg1-Apr-20224Laconsay, CroixGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-781.456436981; Eh
thumbnail.jpeg7-Dec-20214Laconsay, CroixGaussian; 09; AM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-
Login required23-Jan-20244Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-31+G(D,P)-553.603271176; Eh
Login required26-Mar-20244von Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRB97DDEF2SVP DEF2SVP/W06-13555.7643898; Eh
thumbnail.jpeg9-Jan-20244Kiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYPGEN-2363.10844871; Eh
thumbnail.jpeg9-Jan-20244Kiriakidi, SofiaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPGEN-2363.1607621; Eh
thumbnail.jpeg9-Jan-20244Kiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYPGEN-3037.2119233; Eh
thumbnail.jpeg9-Jan-20244Kiriakidi, SofiaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPGEN-3037.2691728; Eh
thumbnail.jpeg5-May-2021/4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_-_DFTIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-345.56018621; Eh
thumbnail.jpeg5-May-2021/4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_DLPNO-CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-343.52851270; Eh
thumbnail.jpeg20-Jan-20234-sKiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3PW91DEF2SVP-1525.8580785; Eh
thumbnail.jpeg16-Jan-20234-sKiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3PW91DEF2SVP-1525.8580785; Eh
thumbnail.jpeg4-Jul-20234-sKiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3PW91DEF2SVP-1525.8580785; Eh
thumbnail.jpeg4-Jul-20234-sKiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3PW91DEF2TZVPP-1526.8119355; Eh
Showing results 193611 to 193630 of 317984 < previous   next >