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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_3a1_29//m06l_molsimps/Cr_3a1_29 VAC//m06l_molsimps/Cr_3a1_29/VAC HS Cr_3a1_29_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 | -1360.8743268; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_29//m06l_molsimps/Fe_31a_29 OH//m06l_molsimps/Fe_31a_29/OH HS Fe_31a_29_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 | -1473.8318711; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_25//m06l_molsimps/Ni_3a1_25 OH//m06l_molsimps/Ni_3a1_25/OH LS Ni_3a1_25_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 | -1705.3070503; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_oct_desorbed_6_ Cr_pbp_6_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 | -1454.3368364; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_3_//m06l_molsimps/Cr_3a1_3_ OH//m06l_molsimps/Cr_3a1_3_/OH HS Cr_3a1_3_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 | -1570.6713979; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_24//m06l_molsimps/Ni_31a_24 OOH//m06l_molsimps/Ni_31a_24/OOH LS Ni_31a_24_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 | -1500.1168121; Eh | |||
 | 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 OH//m06l_molsimps/Ru_31a_19/OH LS Ru_31a_19_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 | -1688.857139; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_26//m06l_molsimps/Mn_31a_26 VAC//m06l_molsimps/Mn_31a_26/VAC HS Mn_31a_26_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 | -1548.1582548; 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 |
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