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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 Cr_41a_3_//m06l_molsimps/Cr_41a_3_ OOH//m06l_molsimps/Cr_41a_3_/OOH HS Cr_41a_3_OOH_HS-cartesianm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1474.0369775; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_19//m06l_molsimps/Cr_3a1_19 VAC//m06l_molsimps/Cr_3a1_19/VAC HS Cr_3a1_19_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 | -1605.4872573; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_32a_35//m06l_molsimps/Ni_32a_35 OOH//m06l_molsimps/Ni_32a_35/OOH HS Ni_32a_35_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 | -1472.0514976; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_32a_35//m06l_molsimps/Ni_32a_35 VAC//m06l_molsimps/Ni_32a_35/VAC HS Ni_32a_35_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 | -1321.1203763; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_32a_35//m06l_molsimps/Ni_32a_35 OH//m06l_molsimps/Ni_32a_35/OH LS//m06l_molsimps/Ni_32a_35/OH/LS back Ni_32a_35_OH_LS-b_3e-1m06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1396.9158841; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_10//m06l_molsimps/Ni_3a1_10 VAC//m06l_molsimps/Ni_3a1_10/VAC HS Ni_3a1_10_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 | -1733.3754778; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_10//m06l_molsimps/Ni_3a1_10 OOH//m06l_molsimps/Ni_3a1_10/OOH LS Ni_3a1_10_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 | -1884.3153426; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_32a_34//m06l_molsimps/Fe_32a_34 OOH//m06l_molsimps/Fe_32a_34/OOH LS Fe_32a_34_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 | -1485.1811208; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_5_//m06l_molsimps/Ru_3a1_5_ VAC//m06l_molsimps/Ru_3a1_5_/VAC LS Ru_3a1_5_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 | -1486.3482975; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_18//m06l_molsimps/Ru_31a_18 VAC//m06l_molsimps/Ru_31a_18/VAC LS Ru_31a_18_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 | -1464.0507614; Eh |
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