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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 Ni_oct_desorbed_2_//m06l_molsimps/Ni_oct_desorbed_2_ OOH//m06l_molsimps/Ni_oct_desorbed_2_/OOH LS Ni_oct_desorbed_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 | -2011.5125565; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_oct_desorbed_2_//m06l_molsimps/Ni_oct_desorbed_2_ OH//m06l_molsimps/Ni_oct_desorbed_2_/OH LS Ni_oct_desorbed_2_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 | -1936.3768455; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_2_//m06l_molsimps/Ru_31a_2_ OOH//m06l_molsimps/Ru_31a_2_/OOH LS Ru_31a_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 | -1806.9410862; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_20//m06l_molsimps/Ru_3a1_20 OH//m06l_molsimps/Ru_3a1_20/OH LS Ru_3a1_20_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 | -1672.8498523; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_20//m06l_molsimps/Ni_31a_20 OOH//m06l_molsimps/Ni_31a_20/OOH LS Ni_31a_20_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 | -1823.3892196; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_1_//m06l_molsimps/Ru_31a_1_ OOH//m06l_molsimps/Ru_31a_1_/OOH LS Ru_31a_1_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 | -1822.9539989; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_1_//m06l_molsimps/Ru_31a_1_ VAC//m06l_molsimps/Ru_31a_1_/VAC LS Ru_31a_1_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 | -1672.0074822; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_2_//m06l_molsimps/Ru_31a_2_ VAC//m06l_molsimps/Ru_31a_2_/VAC LS Ru_31a_2_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 | -1655.9907285; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_1_//m06l_molsimps/Ru_31a_1_ OH//m06l_molsimps/Ru_31a_1_/OH LS Ru_31a_1_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 | -1747.8196241; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_2_//m06l_molsimps/Ru_31a_2_ OH//m06l_molsimps/Ru_31a_2_/OH LS Ru_31a_2_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 | -1731.8078269; Eh |
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