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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_ OOH//m06l_molsimps/Ru_3a1_9_/OOH LS Ru_3a1_9_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 | -1671.2852778; 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_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 Cr_oct_desorbed_5_//m06l_molsimps/Cr_oct_desorbed_5_ OH//m06l_molsimps/Cr_oct_desorbed_5_/OH HS Cr_oct_desorbed_5_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 | -1683.8217699; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_14//m06l_molsimps/Ru_31a_14 VAC//m06l_molsimps/Ru_31a_14/VAC LS Ru_31a_14_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 | -1787.3284347; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_12//m06l_molsimps/Fe_31a_12 OOH//m06l_molsimps/Fe_31a_12/OOH LS Fe_31a_12_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 | -1531.2155798; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_oct_desorbed_2_//m06l_molsimps/Fe_oct_desorbed_2_ OOH//m06l_molsimps/Fe_oct_desorbed_2_/OOH HS Fe_oct_desorbed_2_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 | -1965.6995501; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_14//m06l_molsimps/Ru_3a1_14 OOH//m06l_molsimps/Ru_3a1_14/OOH LS Ru_3a1_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 | -1938.3001181; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_14//m06l_molsimps/Ru_3a1_14 OH//m06l_molsimps/Ru_3a1_14/OH LS Ru_3a1_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 | -1863.1626637; Eh |
Results 11-20 of 526 (Search time: 0.001 seconds).