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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2020/TS/1Fe_E_Cl 1Fe_E-NO2_ts_other_siteCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1500.74287150; Eh
thumbnail.jpeg25-Feb-2021//tpssh_molsimps Ru_41a_3_//tpssh_molsimps/Ru_41a_3_ OH//tpssh_molsimps/Ru_41a_3_/OH LS Ru_41a_3_OH_LS-cartesianCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1406.59393559; Eh
thumbnail.jpeg25-Feb-2021//tpssh_molsimps Ru_41a_3_//tpssh_molsimps/Ru_41a_3_ VAC//tpssh_molsimps/Ru_41a_3_/VAC LS Ru_41a_3_VAC_LS-cartesianCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1330.76314852; 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_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
thumbnail.jpeg5-May-2020/TS/1Fe_E_Cl 1Fe_O_othersite_ts_E-ClCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1500.74091476; 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/TS/1Fe_E_NO2 1Fe_E-NO2_ts_other_siteCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1245.65514188; Eh
thumbnail.jpeg25-Feb-2021//tpssh_molsimps Mn_41a_1_//tpssh_molsimps/Mn_41a_1_ OOH//tpssh_molsimps/Mn_41a_1_/OOH HS Mn_41a_1_OOH_HS-cartesianbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1661.42771327; 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
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