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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_3a1_9_//m06l_molsimps/Ru_3a1_9_ OH//m06l_molsimps/Ru_3a1_9_/OH LS Ru_3a1_9_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 | -1596.1484541; 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_oct_desorbed_6_//m06l_molsimps/Cr_oct_desorbed_6_ OH//m06l_molsimps/Cr_oct_desorbed_6_/OH HS Cr_oct_desorbed_6_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 | -1530.1957389; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_3_//m06l_molsimps/Cr_3a1_3_ VAC//m06l_molsimps/Cr_3a1_3_/VAC HS Cr_3a1_3_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 | -1494.8168735; 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_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_4_//m06l_molsimps/Ni_31a_4_ OH//m06l_molsimps/Ni_31a_4_/OH LS Ni_31a_4_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 | -1791.2054587; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_30//m06l_molsimps/Ni_31a_30 OH//m06l_molsimps/Ni_31a_30/OH LS Ni_31a_30_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 | -1366.0250816; 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 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 |
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