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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 Cr_3a1_19//m06l_molsimps/Cr_3a1_19 OOH//m06l_molsimps/Cr_3a1_19/OOH HS Cr_3a1_19_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 | -1756.4858046; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_11//m06l_molsimps/Ru_31a_11 VAC//m06l_molsimps/Ru_31a_11/VAC LS Ru_31a_11_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 | -1504.2956686; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_11//m06l_molsimps/Ru_31a_11 OH//m06l_molsimps/Ru_31a_11/OH LS Ru_31a_11_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 | -1580.1338092; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_32a_34//m06l_molsimps/Mn_32a_34 OH//m06l_molsimps/Mn_32a_34/OH HS Mn_32a_34_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 | -1390.5542834; 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_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 OH//m06l_molsimps/Fe_3a1_19/OH HS Fe_3a1_19_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 | -1718.4378329; 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_3a1_5_//m06l_molsimps/Ru_3a1_5_ OOH//m06l_molsimps/Ru_3a1_5_/OOH LS Ru_3a1_5_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 | -1637.3040015; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_11//m06l_molsimps/Fe_31a_11 VAC//m06l_molsimps/Fe_31a_11/VAC HS Fe_31a_11_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 | -1533.9028706; Eh |
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