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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_31a_19//m06l_molsimps/Ru_31a_19 OOH//m06l_molsimps/Ru_31a_19/OOH LS Ru_31a_19_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 | -1763.9921319; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_19//m06l_molsimps/Ru_31a_19 VAC//m06l_molsimps/Ru_31a_19/VAC LS Ru_31a_19_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 | -1613.041298; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_4_//m06l_molsimps/Ni_31a_4_ VAC//m06l_molsimps/Ni_31a_4_/VAC HS Ni_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 | -1715.4162596; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_30//m06l_molsimps/Ni_31a_30 OOH//m06l_molsimps/Ni_31a_30/OOH LS Ni_31a_30_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 | -1441.1622615; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_28//m06l_molsimps/Ni_3a1_28 OH//m06l_molsimps/Ni_3a1_28/OH LS Ni_3a1_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 | -1673.2865907; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_oct_desorbed_5_//m06l_molsimps/Cr_oct_desorbed_5_ OOH//m06l_molsimps/Cr_oct_desorbed_5_/OOH HS Cr_oct_desorbed_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 | -1758.9519461; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_3a1_26//m06l_molsimps/Mn_3a1_26 OH//m06l_molsimps/Mn_3a1_26/OH HS Mn_3a1_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 | -1623.976974; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_14//m06l_molsimps/Ru_31a_14 VAC//m06l_molsimps/Ru_31a_14/VAC LS Ru_31a_14_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 | -1787.3284347; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_12//m06l_molsimps/Fe_31a_12 VAC//m06l_molsimps/Fe_31a_12/VAC HS Fe_31a_12_VAC_HS-continuem06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1380.2710034; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_oct_desorbed_2_//m06l_molsimps/Fe_oct_desorbed_2_ OOH//m06l_molsimps/Fe_oct_desorbed_2_/OOH HS Fe_oct_desorbed_2_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 | -1965.6995501; Eh |
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