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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_30//m06l_molsimps/Ru_31a_30 OOH//m06l_molsimps/Ru_31a_30/OOH LS Ru_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 | -1365.7358489; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_3a1_26//m06l_molsimps/Mn_3a1_26 OOH//m06l_molsimps/Mn_3a1_26/OOH HS Mn_3a1_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 | -1699.1067262; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_14//m06l_molsimps/Ru_31a_14 OOH//m06l_molsimps/Ru_31a_14/OOH LS Ru_31a_14_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 | -1938.2966334; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_12//m06l_molsimps/Fe_31a_12 OH//m06l_molsimps/Fe_31a_12/OH LS Fe_31a_12_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 | -1456.0847771; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_7_//m06l_molsimps/Ru_31a_7_ OH//m06l_molsimps/Ru_31a_7_/OH LS Ru_31a_7_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 | -1765.789487; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_13//m06l_molsimps/Ni_31a_13 OOH//m06l_molsimps/Ni_31a_13/OOH LS Ni_31a_13_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 | -2029.71286; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_3_//m06l_molsimps/Ru_31a_3_ OOH//m06l_molsimps/Ru_31a_3_/OOH LS Ru_31a_3_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 | -1653.3101403; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_9_//m06l_molsimps/Ru_3a1_9_ VAC//m06l_molsimps/Ru_3a1_9_/VAC LS Ru_3a1_9_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 | -1520.3114459; 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_ OOH//m06l_molsimps/Cr_3a1_3_/OOH HS Cr_3a1_3_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 | -1645.803085; Eh |
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