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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //tpssh_molsimps Mn_31a_10//tpssh_molsimps/Mn_31a_10 VAC//tpssh_molsimps/Mn_31a_10/VAC HS Mn_31a_10_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1668.23729215; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_28//tpssh_molsimps/Co_3a1_28 OH//tpssh_molsimps/Co_3a1_28/OH LS Co_3a1_28_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1649.20005787; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Fe_31a_13//tpssh_molsimps/Fe_31a_13 OOH//tpssh_molsimps/Fe_31a_13/OOH HS Fe_31a_13_OOH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1984.07391894; Eh | |||
 | 25-Feb-2021 | //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-1 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1496.62497138; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_3a1_2_//tpssh_molsimps/Mn_3a1_2_ OH//tpssh_molsimps/Mn_3a1_2_/OH HS Mn_3a1_2_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1742.10001474; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_3a1_2_//tpssh_molsimps/Mn_3a1_2_ VAC//tpssh_molsimps/Mn_3a1_2_/VAC HS Mn_3a1_2_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1666.27627106; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_3a1_5_//tpssh_molsimps/Mn_3a1_5_ OH//tpssh_molsimps/Mn_3a1_5_/OH HS Mn_3a1_5_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1572.42730793; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_3a1_3_//tpssh_molsimps/Ru_3a1_3_ OH//tpssh_molsimps/Ru_3a1_3_/OH LS Ru_3a1_3_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1578.39618355; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_31a_8_//tpssh_molsimps/Mn_31a_8_ VAC//tpssh_molsimps/Mn_31a_8_/VAC HS Mn_31a_8_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1684.25219093; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_31a_8_//tpssh_molsimps/Mn_31a_8_ OOH//tpssh_molsimps/Mn_31a_8_/OOH HS Mn_31a_8_OOH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1835.21298901; Eh |
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