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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-May-2019Mn-10-O-dispbffCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1341.67243943; Eh
thumbnail.jpeg3-May-2019Ru-4-OHf-dispffbf07-bCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1505.15434010; 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.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_31a_1_//ht_paper_misc/mult_test_molsimps/Cr_31a_1_ VAC//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC HS//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC/HS back//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC/HS/back forw Cr_31a_1_VAC_HS-b_3e-1-f_3e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1664.68494054; Eh
thumbnail.jpeg5-May-2020/TS/1Fe 1Fe_ts_other_siteCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.15412515; Eh
thumbnail.jpeg5-May-2020/TS/1Fe 1Fe_O_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.15865343; Eh
thumbnail.jpeg5-May-2020/3Fe/E_oh_h2o_iv/LS 3FeIV_OH-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1272.15661041; Eh
thumbnail.jpeg5-May-2020/TS/1Fe/ts_search 1Fe_O_othersite_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.15389242; 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.jpeg5-May-2020/TS/1Fe_E_NO2 1Fe_O_othersite_ts_E-NO2Craig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1245.65353748; Eh
Results 1-10 of 26 (Search time: 0.001 seconds).