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PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg//tpssh_molsimps Fe_3a1_10//tpssh_molsimps/Fe_3a1_10 VAC//tpssh_molsimps/Fe_3a1_10/VAC HS Fe_3a1_10_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1687.72353990; Eh
thumbnail.jpeg//tpssh_molsimps Cr_31a_29//tpssh_molsimps/Cr_31a_29 VAC//tpssh_molsimps/Cr_31a_29/VAC HS Cr_31a_29_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1361.02327164; Eh
thumbnail.jpeg//tpssh_molsimps Ni_31a_25//tpssh_molsimps/Ni_31a_25 OH//tpssh_molsimps/Ni_31a_25/OH LS Ni_31a_25_OH_LS-cartesianCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1705.40888951; Eh
thumbnail.jpeg//tpssh_molsimps Mn_31a_20//tpssh_molsimps/Mn_31a_20 VAC//tpssh_molsimps/Mn_31a_20/VAC HS Mn_31a_20_VAC_HSbCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-
thumbnail.jpeg//tpssh_molsimps Mn_31a_30//tpssh_molsimps/Mn_31a_30 VAC//tpssh_molsimps/Mn_31a_30/VAC HS Mn_31a_30_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1224.98717750; Eh
thumbnail.jpeg//tpssh_molsimps Mn_31a_30//tpssh_molsimps/Mn_31a_30 OOH//tpssh_molsimps/Mn_31a_30/OOH HS Mn_31a_30_OOH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1375.93072124; Eh
thumbnail.jpeg//tpssh_molsimps Fe_31a_13//tpssh_molsimps/Fe_31a_13 OH//tpssh_molsimps/Fe_31a_13/OH HS Fe_31a_13_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1908.93537669; Eh
thumbnail.jpeg//tpssh_molsimps Fe_31a_13//tpssh_molsimps/Fe_31a_13 VAC//tpssh_molsimps/Fe_31a_13/VAC HS Fe_31a_13_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1833.12781752; Eh
thumbnail.jpeg//tpssh_molsimps Fe_31a_13//tpssh_molsimps/Fe_31a_13 OOH//tpssh_molsimps/Fe_31a_13/OOH HS Fe_31a_13_OOH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1984.07391894; Eh
thumbnail.jpeg//tpssh_molsimps Co_3a1_28//tpssh_molsimps/Co_3a1_28 OH//tpssh_molsimps/Co_3a1_28/OH LS Co_3a1_28_OH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1649.20005787; Eh
thumbnail.jpeg//tpssh_molsimps Ru_3a1_3_//tpssh_molsimps/Ru_3a1_3_ OH//tpssh_molsimps/Ru_3a1_3_/OH LS Ru_3a1_3_OH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1578.39618355; Eh
thumbnail.jpeg//tpssh_molsimps Ru_3a1_3_//tpssh_molsimps/Ru_3a1_3_ OOH//tpssh_molsimps/Ru_3a1_3_/OOH LS Ru_3a1_3_OOH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1653.54290814; Eh
thumbnail.jpeg//tpssh_molsimps Mn_31a_8_//tpssh_molsimps/Mn_31a_8_ VAC//tpssh_molsimps/Mn_31a_8_/VAC HS Mn_31a_8_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1684.25219093; Eh
thumbnail.jpeg//tpssh_molsimps Mn_31a_8_//tpssh_molsimps/Mn_31a_8_ OOH//tpssh_molsimps/Mn_31a_8_/OOH HS Mn_31a_8_OOH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1835.21298901; Eh
thumbnail.jpeg//tpssh_molsimps Mn_31a_10//tpssh_molsimps/Mn_31a_10 OH//tpssh_molsimps/Mn_31a_10/OH HS Mn_31a_10_OH_HS-cartesianCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1744.03658306; Eh
thumbnail.jpeg//tpssh_molsimps Mn_31a_10//tpssh_molsimps/Mn_31a_10 VAC//tpssh_molsimps/Mn_31a_10/VAC HS Mn_31a_10_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1668.23729215; Eh
thumbnail.jpeg//tpssh_molsimps Mn_31a_10//tpssh_molsimps/Mn_31a_10 OOH//tpssh_molsimps/Mn_31a_10/OOH HS Mn_31a_10_OOH_HS-cartesianCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1819.18473887; Eh
thumbnail.jpeg//tpssh_molsimps Ru_3a1_15//tpssh_molsimps/Ru_3a1_15 OOH//tpssh_molsimps/Ru_3a1_15/OOH LS Ru_3a1_15_OOH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1784.87223807; Eh
thumbnail.jpeg//tpssh_molsimps Mn_3a1_5_//tpssh_molsimps/Mn_3a1_5_ OH//tpssh_molsimps/Mn_3a1_5_/OH HS Mn_3a1_5_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1572.42730793; Eh
thumbnail.jpeg//tpssh_molsimps Mn_3a1_5_//tpssh_molsimps/Mn_3a1_5_ VAC//tpssh_molsimps/Mn_3a1_5_/VAC HS//tpssh_molsimps/Mn_3a1_5_/VAC/HS forw Mn_3a1_5_VAC_HS-f_3e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1496.62497138; Eh
thumbnail.jpeg//tpssh_molsimps Mn_3a1_2_//tpssh_molsimps/Mn_3a1_2_ OH//tpssh_molsimps/Mn_3a1_2_/OH HS Mn_3a1_2_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1742.10001474; Eh
thumbnail.jpeg//tpssh_molsimps Mn_3a1_2_//tpssh_molsimps/Mn_3a1_2_ VAC//tpssh_molsimps/Mn_3a1_2_/VAC HS Mn_3a1_2_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1666.27627106; Eh
thumbnail.jpeg//tpssh_molsimps Cr_31a_13//tpssh_molsimps/Cr_31a_13 VAC//tpssh_molsimps/Cr_31a_13/VAC HS Cr_31a_13_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1787.49223566; Eh
thumbnail.jpeg//tpssh_molsimps Mn_3a1_10//tpssh_molsimps/Mn_3a1_10 OH//tpssh_molsimps/Mn_3a1_10/OH HS Mn_3a1_10_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1744.05894449; Eh
thumbnail.jpeg//tpssh_molsimps Mn_3a1_10//tpssh_molsimps/Mn_3a1_10 VAC//tpssh_molsimps/Mn_3a1_10/VAC HS Mn_3a1_10_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1668.24704988; Eh
Results 1-25 of 1317 (Search time: 0.198 seconds).