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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_6_//m06l_molsimps/Ru_31a_6_ OH//m06l_molsimps/Ru_31a_6_/OH LS Ru_31a_6_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 | -1408.5331167; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_30//m06l_molsimps/Cr_3a1_30 OOH//m06l_molsimps/Cr_3a1_30/OOH HS//m06l_molsimps/Cr_3a1_30/OOH/HS forw Cr_3a1_30_OOH_HS-f_3e-1m06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1358.2431423; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_30//m06l_molsimps/Ni_3a1_30 VAC//m06l_molsimps/Ni_3a1_30/VAC HS Ni_3a1_30_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 | -1290.2245616; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_30//m06l_molsimps/Ni_3a1_30 OOH//m06l_molsimps/Ni_3a1_30/OOH LS Ni_3a1_30_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 | -1441.1449185; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_30//m06l_molsimps/Ni_3a1_30 OH//m06l_molsimps/Ni_3a1_30/OH LS Ni_3a1_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 | -1366.0243998; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_30//m06l_molsimps/Ru_3a1_30 VAC//m06l_molsimps/Ru_3a1_30/VAC LS Ru_3a1_30_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 | -1214.7755447; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_30//m06l_molsimps/Ru_3a1_30 OH//m06l_molsimps/Ru_3a1_30/OH LS Ru_3a1_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 | -1290.6102374; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_32a_35//m06l_molsimps/Ru_32a_35 OH//m06l_molsimps/Ru_32a_35/OH LS Ru_32a_35_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 | -1321.5009606; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_41a_3_//m06l_molsimps/Cr_41a_3_ OH//m06l_molsimps/Cr_41a_3_/OH HS Cr_41a_3_OH_HS-cartesianm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1398.9066424; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_41a_3_//m06l_molsimps/Cr_41a_3_ VAC//m06l_molsimps/Cr_41a_3_/VAC HS Cr_41a_3_VAC_HS-cartesianm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1323.0444974; Eh |
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