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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //m06l_molsimps Ru_oct_desorbed_2_//m06l_molsimps/Ru_oct_desorbed_2_ OH//m06l_molsimps/Ru_oct_desorbed_2_/OH LS Ru_oct_desorbed_2_OH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1860.9704998; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_oct_desorbed_4_//m06l_molsimps/Ni_oct_desorbed_4_ OH//m06l_molsimps/Ni_oct_desorbed_4_/OH LS Ni_oct_desorbed_4_OH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1920.1946373; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_26//m06l_molsimps/Fe_31a_26 OH//m06l_molsimps/Fe_31a_26/OH HS Fe_31a_26_OH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1643.4741193; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_15//m06l_molsimps/Mn_31a_15 OOH//m06l_molsimps/Mn_31a_15/OOH HS Mn_31a_15_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1794.740373; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_28//m06l_molsimps/Ni_31a_28 VAC//m06l_molsimps/Ni_31a_28/VAC HS Ni_31a_28_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1597.4919525; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_28//m06l_molsimps/Ni_31a_28 OH//m06l_molsimps/Ni_31a_28/OH LS Ni_31a_28_OH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1673.287697; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_5_//m06l_molsimps/Mn_31a_5_ OOH//m06l_molsimps/Mn_31a_5_/OOH HS Mn_31a_5_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1647.376286; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_4_//m06l_molsimps/Fe_31a_4_ VAC//m06l_molsimps/Fe_31a_4_/VAC HS Fe_31a_4_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1669.5589461; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_4_//m06l_molsimps/Fe_31a_4_ OH//m06l_molsimps/Fe_31a_4_/OH LS Fe_31a_4_OH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1745.3724756; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_10//m06l_molsimps/Ru_31a_10 VAC//m06l_molsimps/Ru_31a_10/VAC LS Ru_31a_10_VAC_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1657.9257703; Eh |
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