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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required3-May-2019b3lyp-Ru-9-OOHREDOXED-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.22985936; Eh
thumbnail.jpeg24-Feb-2019Monoterpenes-51-G4Pahima, EfratGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4--388.0393193; Eh
thumbnail.jpeg24-Feb-2019Monoterpenes-49-G4Pahima, EfratGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RMP4SDTQ; RCCSD; RMP2-Full; RHF; G4--388.1034847; Eh
thumbnail.jpeg24-Feb-2019Monoterpenes-46-G4Pahima, EfratGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4--388.1055565; Eh
thumbnail.jpeg24-Feb-2019Monoterpenes-47-G4Pahima, EfratGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4--388.0913754; Eh
thumbnail.jpeg24-Feb-2019Monoterpenes-48-G4Pahima, EfratGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4--388.0898877; Eh
thumbnail.jpeg24-Feb-2019Monoterpenes-50-G4Pahima, EfratGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4--388.052328; Eh
thumbnail.jpeg24-Feb-2019Monoterpenes-52-G4Pahima, EfratGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4--387.9966832; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_DFT SR-1toRSR-2_B3LYP_6-31plGdp_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRB3LYP--1612.70877963; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_DFT SR-1toRSR-2_B3LYP_6-31plGdp_SR-1reactantVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP--1612.75443853; Eh
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