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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_ OOH//m06l_molsimps/Ru_oct_desorbed_2_/OOH LS Ru_oct_desorbed_2_OOH_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 | -1936.1021531; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_12//m06l_molsimps/Ru_31a_12 OOH//m06l_molsimps/Ru_31a_12/OOH LS Ru_31a_12_OOH_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 | -1501.6406; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_23//m06l_molsimps/Ru_31a_23 OH//m06l_molsimps/Ru_31a_23/OH LS Ru_31a_23_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 | -1503.2030611; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_29//m06l_molsimps/Ru_31a_29 VAC//m06l_molsimps/Ru_31a_29/VAC LS Ru_31a_29_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 | -1368.4034343; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_29//m06l_molsimps/Ru_31a_29 OH//m06l_molsimps/Ru_31a_29/OH LS Ru_31a_29_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 | -1444.2371494; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_32a_34//m06l_molsimps/Mn_32a_34 OOH//m06l_molsimps/Mn_32a_34/OOH HS Mn_32a_34_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 | -1465.6820292; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_32a_34//m06l_molsimps/Mn_32a_34 VAC//m06l_molsimps/Mn_32a_34/VAC HS Mn_32a_34_VAC_HSbm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1314.7397359; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_oct_desorbed_3_//m06l_molsimps/Ru_oct_desorbed_3_ OH//m06l_molsimps/Ru_oct_desorbed_3_/OH LS Ru_oct_desorbed_3_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 | -1707.3397315; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_26//m06l_molsimps/Ni_3a1_26 VAC//m06l_molsimps/Ni_3a1_26/VAC HS Ni_3a1_26_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 | -1613.4968079; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_oct_desorbed_1_ Ru_pbp_1_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 | -1801.1699285; Eh |
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