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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2020/TS/1Mn/ts_search 1Mn_O_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1021.68858280; Eh
thumbnail.jpeg3-May-2019Ni-17-OH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2381.13968413; Eh
thumbnail.jpeg3-May-2019Ni-17-OCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2380.46638281; Eh
thumbnail.jpeg5-May-2020/3Fe/E_oh_h2o_iv/HS 3FeIV_OH-HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1272.13910694; Eh
thumbnail.jpeg25-Feb-2021//tpssh_molsimps Mn_41a_1_//tpssh_molsimps/Mn_41a_1_ OH//tpssh_molsimps/Mn_41a_1_/OH HS Mn_41a_1_OH_HS-cartesianCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1586.28777089; Eh
thumbnail.jpeg25-Feb-2021//tpssh_molsimps Mn_32a_31//tpssh_molsimps/Mn_32a_31 oxo//tpssh_molsimps/Mn_32a_31/oxo forw Mn_32a_31_O-f_3e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1449.00979316; Eh
Results 21-26 of 26 (Search time: 0.002 seconds).