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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.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_E_Cl 1Fe_E-Cl-O_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1500.74903241; Eh
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.jpeg5-May-2020/TS/1Mn 1Mn_O_othersite_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1021.68171361; Eh
thumbnail.jpeg5-May-2020/TS/1Mn 1Mn_tsothermeCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1021.68104619; Eh
thumbnail.jpeg5-May-2020/3Fe/E_h2o_h2o_iii 3Fe_H2O-III-HSbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1272.80584412; 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-2020/3Fe/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
Login required3-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
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