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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_oct_desorbed_2_//m06l_molsimps/Fe_oct_desorbed_2_ OH//m06l_molsimps/Fe_oct_desorbed_2_/OH HS Fe_oct_desorbed_2_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 | -1890.5504614; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_29//m06l_molsimps/Ru_3a1_29 OH//m06l_molsimps/Ru_3a1_29/OH LS Ru_3a1_29_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 | -1444.2422439; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_23//m06l_molsimps/Ru_31a_23 OOH//m06l_molsimps/Ru_31a_23/OOH LS Ru_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 | -1578.3368351; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_2_//m06l_molsimps/Ni_3a1_2_ OOH//m06l_molsimps/Ni_3a1_2_/OOH LS Ni_3a1_2_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 | -1882.3442408; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_13//m06l_molsimps/Ru_3a1_13 OOH//m06l_molsimps/Ru_3a1_13/OOH LS Ru_3a1_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 | -1954.3082718; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_13//m06l_molsimps/Ru_3a1_13 OH//m06l_molsimps/Ru_3a1_13/OH LS Ru_3a1_13_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 | -1879.1716814; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_27//m06l_molsimps/Ru_31a_27 VAC//m06l_molsimps/Ru_31a_27/VAC LS Ru_31a_27_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 | -1384.4196554; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_9_//m06l_molsimps/Ru_31a_9_ OOH//m06l_molsimps/Ru_31a_9_/OOH LS Ru_31a_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 | -1671.2840964; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_29//m06l_molsimps/Fe_31a_29 VAC//m06l_molsimps/Fe_31a_29/VAC HS Fe_31a_29_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 | -1398.0132884; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_25//m06l_molsimps/Ni_3a1_25 OH//m06l_molsimps/Ni_3a1_25/OH LS Ni_3a1_25_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 | -1705.3070503; Eh |
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