active_inactive_molecularOER

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-38
PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/TS/1Fe/ts_search 1Fe_O_othersite_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.15389242; Eh
thumbnail.jpeg/TS/1Fe/ts_search 1Fe_O_othersite_ts-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.15389242; Eh
thumbnail.jpeg/TS/1Fe 1Fe_O_othersiteCraig, MichaelGaussian; 09; EM64L-G09RevA.02-LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D)-1041.22268656; Eh
thumbnail.jpeg/TS/1Fe 1Fe_ts_other_siteCraig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.15412515; Eh
thumbnail.jpeg/TS/1Fe 1Fe_O_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.15865343; Eh
thumbnail.jpeg/TS/1Fe_E_NO2 1Fe_O_othersite_ts_E-NO2Craig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1245.65353748; Eh
thumbnail.jpeg/TS/1Fe_E_NO2 1Fe_E-NO2_ts_other_siteCraig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1245.65514188; Eh
thumbnail.jpeg/TS/1Fe_E_NO2 1Fe_E-NO2-O_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1245.66132526; Eh
thumbnail.jpeg/TS/1Mn/ts_search 1Mn_O_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1021.68858280; Eh
thumbnail.jpeg/TS/1Mn/scan 1Mn_scan_ObbCraig, MichaelGaussian; 09; EM64L-G09RevA.02-LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D)-1021.68876306; Eh
thumbnail.jpeg/TS/1Mn 1Mn_O_othersite_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1021.68171361; Eh
thumbnail.jpeg/TS/1Mn 1Mn_tsothermeCraig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1021.68104619; Eh
thumbnail.jpeg/TS/1Fe_E_Cl 1Fe_O_othersite_ts_E-ClCraig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1500.74091476; Eh
thumbnail.jpeg/TS/1Fe_E_Cl 1Fe_E-NO2_ts_other_siteCraig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1500.74287150; Eh
thumbnail.jpeg/TS/1Fe_E_Cl 1Fe_E-Cl-O_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1500.74903241; Eh
thumbnail.jpeg/1Mn/E_o_h2o_iv 1Mn_H2o_O_IV-isoeleCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1022.36280291; Eh
thumbnail.jpeg/1Mn/E_o_h2o_v 1Mn_H2o_O_VCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1022.13656479; Eh
thumbnail.jpeg/1Mn/E_h2o_oh_IV/HS 1MnIV_OH-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1022.80662504; Eh
thumbnail.jpeg/1Mn/E_oh_h2o_iii 1Mn_h2o-OH-III-HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1023.00930679; Eh
thumbnail.jpeg/1Mn/E_oh_h2o_iv 1Mn_h2o-OH-IV-HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1022.81044719; Eh
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