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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 Mn_31a_26//m06l_molsimps/Mn_31a_26 OOH//m06l_molsimps/Mn_31a_26/OOH HS Mn_31a_26_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 | -1699.1065345; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_26//m06l_molsimps/Mn_31a_26 OH//m06l_molsimps/Mn_31a_26/OH HS//m06l_molsimps/Mn_31a_26/OH/HS forw Mn_31a_26_OH_HS-f_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 | -1623.9769959; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_4_//m06l_molsimps/Ni_31a_4_ OOH//m06l_molsimps/Ni_31a_4_/OOH LS Ni_31a_4_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 | -1866.3395256; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_28//m06l_molsimps/Ni_3a1_28 OOH//m06l_molsimps/Ni_3a1_28/OOH LS Ni_3a1_28_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 | -1748.4231502; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_23//m06l_molsimps/Cr_3a1_23 OH//m06l_molsimps/Cr_3a1_23/OH HS Cr_3a1_23_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 | -1495.7044124; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_3a1_26//m06l_molsimps/Mn_3a1_26 VAC//m06l_molsimps/Mn_3a1_26/VAC HS Mn_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 | -1548.1602287; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_12//m06l_molsimps/Fe_31a_12 OOH//m06l_molsimps/Fe_31a_12/OOH LS Fe_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 | -1531.2155798; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_2_//m06l_molsimps/Ru_3a1_2_ OOH//m06l_molsimps/Ru_3a1_2_/OOH LS Ru_3a1_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 | -1806.946301; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_3a1_28//m06l_molsimps/Mn_3a1_28 OOH//m06l_molsimps/Mn_3a1_28/OOH HS Mn_3a1_28_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 | -1683.0978155; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_12//m06l_molsimps/Ru_31a_12 VAC//m06l_molsimps/Ru_31a_12/VAC LS Ru_31a_12_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 | -1350.6639954; Eh |
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