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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_3a1_28//m06l_molsimps/Ni_3a1_28 VAC//m06l_molsimps/Ni_3a1_28/VAC HS Ni_3a1_28_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 | -1597.4864679; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_23//m06l_molsimps/Cr_3a1_23 OOH//m06l_molsimps/Cr_3a1_23/OOH HS Cr_3a1_23_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 | -1570.8346643; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_23//m06l_molsimps/Cr_3a1_23 OH//m06l_molsimps/Cr_3a1_23/OH HS Cr_3a1_23_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 | -1495.7044124; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_30//m06l_molsimps/Ru_31a_30 OH//m06l_molsimps/Ru_31a_30/OH LS Ru_31a_30_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 | -1290.6062321; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_3a1_26//m06l_molsimps/Mn_3a1_26 VAC//m06l_molsimps/Mn_3a1_26/VAC HS Mn_3a1_26_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 | -1548.1602287; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_2_//m06l_molsimps/Ru_3a1_2_ VAC//m06l_molsimps/Ru_3a1_2_/VAC LS Ru_3a1_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 | -1655.9945006; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_2_//m06l_molsimps/Ru_3a1_2_ OH//m06l_molsimps/Ru_3a1_2_/OH LS Ru_3a1_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 | -1731.8141869; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_7_//m06l_molsimps/Ru_31a_7_ OOH//m06l_molsimps/Ru_31a_7_/OOH LS Ru_31a_7_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 | -1840.9255565; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_7_//m06l_molsimps/Ru_31a_7_ VAC//m06l_molsimps/Ru_31a_7_/VAC LS Ru_31a_7_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 | -1689.9612741; 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 |
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