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PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg//b3lyp_molsimps Fe_41a_2_//b3lyp_molsimps/Fe_41a_2_ VAC//b3lyp_molsimps/Fe_41a_2_/VAC HS Fe_41a_2_VAC_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1513.8722382; Eh
thumbnail.jpeg//b3lyp_molsimps Fe_oct_desorbed_2_//b3lyp_molsimps/Fe_oct_desorbed_2_ OH//b3lyp_molsimps/Fe_oct_desorbed_2_/OH HS Fe_oct_desorbed_2_OH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1890.6686131; Eh
thumbnail.jpeg//b3lyp_molsimps Fe_oct_desorbed_2_//b3lyp_molsimps/Fe_oct_desorbed_2_ OOH//b3lyp_molsimps/Fe_oct_desorbed_2_/OOH HS Fe_oct_desorbed_2_OOH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1965.813614; Eh
thumbnail.jpeg//b3lyp_molsimps Fe_oct_desorbed_2_ Fe_pbp_2_VAC_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1814.8751832; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_15//b3lyp_molsimps/Mn_31a_15 OH//b3lyp_molsimps/Mn_31a_15/OH HS Mn_31a_15_OH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1719.7269804; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_15//b3lyp_molsimps/Mn_31a_15 OOH//b3lyp_molsimps/Mn_31a_15/OOH HS Mn_31a_15_OOH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1794.8595895; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_15//b3lyp_molsimps/Mn_31a_15 VAC//b3lyp_molsimps/Mn_31a_15/VAC HS Mn_31a_15_VAC_HSbbb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1643.9248886; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_17//b3lyp_molsimps/Mn_31a_17 OH//b3lyp_molsimps/Mn_31a_17/OH HS Mn_31a_17_OH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1703.7178222; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_17//b3lyp_molsimps/Mn_31a_17 OOH//b3lyp_molsimps/Mn_31a_17/OOH HS Mn_31a_17_OOH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1778.8509834; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_17//b3lyp_molsimps/Mn_31a_17 VAC//b3lyp_molsimps/Mn_31a_17/VAC HS//b3lyp_molsimps/Mn_31a_17/VAC/HS forw Mn_31a_17_VAC_HS-f_3e-1b3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1627.9161351; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_18//b3lyp_molsimps/Mn_31a_18 OH//b3lyp_molsimps/Mn_31a_18/OH HS Mn_31a_18_OH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1550.0722885; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_18//b3lyp_molsimps/Mn_31a_18 OOH//b3lyp_molsimps/Mn_31a_18/OOH HS Mn_31a_18_OOH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1625.208081; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_18//b3lyp_molsimps/Mn_31a_18 VAC//b3lyp_molsimps/Mn_31a_18/VAC HS Mn_31a_18_VAC_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1474.2713291; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_23//b3lyp_molsimps/Mn_31a_23 OH//b3lyp_molsimps/Mn_31a_23/OH HS Mn_31a_23_OH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1513.3935574; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_23//b3lyp_molsimps/Mn_31a_23 OOH//b3lyp_molsimps/Mn_31a_23/OOH HS Mn_31a_23_OOH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1588.5271083; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_23//b3lyp_molsimps/Mn_31a_23 VAC//b3lyp_molsimps/Mn_31a_23/VAC HS Mn_31a_23_VAC_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1437.5963412; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_24//b3lyp_molsimps/Mn_31a_24 OH//b3lyp_molsimps/Mn_31a_24/OH HS Mn_31a_24_OH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1359.7484252; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_24//b3lyp_molsimps/Mn_31a_24 OOH//b3lyp_molsimps/Mn_31a_24/OOH HS Mn_31a_24_OOH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1434.8829231; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_24//b3lyp_molsimps/Mn_31a_24 VAC//b3lyp_molsimps/Mn_31a_24/VAC HS Mn_31a_24_VAC_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1283.9477585; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_25//b3lyp_molsimps/Mn_31a_25 OH//b3lyp_molsimps/Mn_31a_25/OH HS Mn_31a_25_OH_HSbb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1640.0909867; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_25//b3lyp_molsimps/Mn_31a_25 OOH//b3lyp_molsimps/Mn_31a_25/OOH HS Mn_31a_25_OOH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1715.2272484; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_25//b3lyp_molsimps/Mn_31a_25 VAC//b3lyp_molsimps/Mn_31a_25/VAC HS Mn_31a_25_VAC_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1564.2938894; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_26//b3lyp_molsimps/Mn_31a_26 OH//b3lyp_molsimps/Mn_31a_26/OH HS//b3lyp_molsimps/Mn_31a_26/OH/HS forw Mn_31a_26_OH_HS-f_3e-1b3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1624.083199; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_26//b3lyp_molsimps/Mn_31a_26 OOH//b3lyp_molsimps/Mn_31a_26/OOH HS Mn_31a_26_OOH_HSb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1699.2188532; Eh
thumbnail.jpeg//b3lyp_molsimps Mn_31a_26//b3lyp_molsimps/Mn_31a_26 VAC//b3lyp_molsimps/Mn_31a_26/VAC HS Mn_31a_26_VAC_HSbb3lypCraig, MichaelGaussian; 09; ES64L-G09RevE.01UB3LYP6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1548.284357; Eh
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