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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_31a_4_//m06l_molsimps/Ru_31a_4_ OH//m06l_molsimps/Ru_31a_4_/OH LS Ru_31a_4_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 | -1715.7958925; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_14//m06l_molsimps/Ru_3a1_14 VAC//m06l_molsimps/Ru_3a1_14/VAC LS Ru_3a1_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 | -1787.3287987; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_13//m06l_molsimps/Ni_31a_13 OOH//m06l_molsimps/Ni_31a_13/OOH LS Ni_31a_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 | -2029.71286; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_32a_31//m06l_molsimps/Cr_32a_31 OOH//m06l_molsimps/Cr_32a_31/OOH HS Cr_32a_31_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 | -1507.0496432; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_24//m06l_molsimps/Ru_31a_24 OOH//m06l_molsimps/Ru_31a_24/OOH LS Ru_31a_24_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 | -1424.7047162; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_24//m06l_molsimps/Ru_31a_24 VAC//m06l_molsimps/Ru_31a_24/VAC LS Ru_31a_24_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 | -1273.746392; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_4_//m06l_molsimps/Ru_31a_4_ OOH//m06l_molsimps/Ru_31a_4_/OOH LS Ru_31a_4_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 | -1790.9298778; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_4_//m06l_molsimps/Ru_31a_4_ VAC//m06l_molsimps/Ru_31a_4_/VAC LS Ru_31a_4_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 | -1639.9767211; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_13//m06l_molsimps/Ni_31a_13 VAC//m06l_molsimps/Ni_31a_13/VAC HS Ni_31a_13_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 | -1878.7862858; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_13//m06l_molsimps/Ni_31a_13 OH//m06l_molsimps/Ni_31a_13/OH LS Ni_31a_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 | -1954.5726395; Eh |
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