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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 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_30//m06l_molsimps/Ni_31a_30 VAC//m06l_molsimps/Ni_31a_30/VAC HS Ni_31a_30_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 | -1290.2298048; 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 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 Ru_31a_30//m06l_molsimps/Ru_31a_30 VAC//m06l_molsimps/Ru_31a_30/VAC LS Ru_31a_30_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 | -1214.7724055; 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 OH//m06l_molsimps/Ru_31a_14/OH LS Ru_31a_14_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 | -1863.1625121; 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_3a1_29//m06l_molsimps/Ru_3a1_29 OOH//m06l_molsimps/Ru_3a1_29/OOH LS Ru_3a1_29_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 | -1519.3719543; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_3a1_28//m06l_molsimps/Mn_3a1_28 VAC//m06l_molsimps/Mn_3a1_28/VAC HS Mn_3a1_28_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 | -1532.1493054; Eh |
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