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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 Fe_3a1_19//m06l_molsimps/Fe_3a1_19 VAC//m06l_molsimps/Fe_3a1_19/VAC HS Fe_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 | -1642.6188545; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_3a1_19//m06l_molsimps/Fe_3a1_19 OOH//m06l_molsimps/Fe_3a1_19/OOH HS Fe_3a1_19_OOH_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 | -1793.569377; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_23//m06l_molsimps/Fe_31a_23 VAC//m06l_molsimps/Fe_31a_23/VAC HS Fe_31a_23_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 | -1456.9721155; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_23//m06l_molsimps/Fe_31a_23 OOH//m06l_molsimps/Fe_31a_23/OOH LS Fe_31a_23_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 | -1607.9170329; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_23//m06l_molsimps/Fe_31a_23 OH//m06l_molsimps/Fe_31a_23/OH HS Fe_31a_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 | -1532.7897958; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_oct_desorbed_3_ Ru_pbp_3_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 | -1631.526568; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_oct_desorbed_3_//m06l_molsimps/Ru_oct_desorbed_3_ OH//m06l_molsimps/Ru_oct_desorbed_3_/OH LS Ru_oct_desorbed_3_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 | -1707.3397315; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_5_//m06l_molsimps/Ru_3a1_5_ OH//m06l_molsimps/Ru_3a1_5_/OH LS Ru_3a1_5_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 | -1562.1703023; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_26//m06l_molsimps/Ni_3a1_26 OOH//m06l_molsimps/Ni_3a1_26/OOH LS Ni_3a1_26_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 | -1764.4323093; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_oct_desorbed_1_ Ru_pbp_1_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 | -1801.1699285; Eh |
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