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Showing results 192773 to 192792 of 317984 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Nov-20231NG_NO3_C02_OptFreqHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization Minimum-def2-TZVPP-830.16754493; Eh
thumbnail.jpeg10-Nov-20231NG_NO3_C03_OptFreqHaack, AlexanderOrca; 5.0.4; RELEASEGeometry optimization Minimum-def2-TZVPP-830.16568160; Eh
thumbnail.jpeg5-May-2020/1Ni/E_h2o_h2o_ii 1Ni_H2O-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1088.95821206; Eh
thumbnail.jpeg5-May-2020/1Ni/E_h2o_h2o_iii 1Ni_H2O-III-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1088.75519530; Eh
thumbnail.jpeg5-May-2020/1Ni/E_h2o_o_iv/HS 1Ni_O-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1087.61319044; Eh
thumbnail.jpeg5-May-2020/1Ni/E_h2o_o_iv/LS 1Ni_O-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1087.65170490; Eh
thumbnail.jpeg5-May-2020/1Ni/E_h2o_o_v 1Ni_O5-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1087.40834632; Eh
thumbnail.jpeg5-May-2020/1Ni/E_h2o_oh_iii/HS 1Ni_OH-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1088.28190419; Eh
thumbnail.jpeg5-May-2020/1Ni/E_h2o_oh_iii/LS 1Ni_OH-LS-axial-retryCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1088.30385963; Eh
thumbnail.jpeg5-May-2020/1Ni/E_h2o_oh_iv/LS 1NiIV_OH-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1088.08662983; Eh
thumbnail.jpeg5-May-2020/1Ni/E_o_h2o_iv 1Ni_H2O-O-IV-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1087.65213058; Eh
thumbnail.jpeg5-May-2020/1Ni/E_o_oh_v/HS 1Ni_OHO-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1086.91953766; Eh
thumbnail.jpeg5-May-2020/1Ni/E_o_oh_v/LS 1Ni_OHO-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1086.97738287; Eh
thumbnail.jpeg5-May-2020/1Ni/E_oh_h2o_iii 1Ni_h2o-OH-iii-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1088.30699838; Eh
thumbnail.jpeg5-May-2020/1Ni/E_oh_h2o_iv 1Ni_h2o-OH-IV-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1088.08827688; Eh
thumbnail.jpeg5-May-2020/1Ni/E_oh_o_v/HS 1Ni_concerted-axial_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1086.92219165; Eh
thumbnail.jpeg5-May-2020/1Ni/E_oh_o_v/LS 1Ni_concerted-axial_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1086.97723915; Eh
thumbnail.jpeg5-May-2020/1Ni/Eoh_oh/HS 1Ni_OHOH-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1087.58760123; Eh
thumbnail.jpeg5-May-2020/1Ni/Eoh_oh/LS 1Ni_OHOH-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1087.64975399; Eh
thumbnail.jpeg15-Nov-20221oF-d(solid)_2cCastro, Abril C.ADF; 2019Single point NMRPBETZ2P-
Showing results 192773 to 192792 of 317984 < previous   next >