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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_3a1_1_//m06l_molsimps/Ru_3a1_1_ OOH//m06l_molsimps/Ru_3a1_1_/OOH LS Ru_3a1_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 | -1822.9615881; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_3a1_22//m06l_molsimps/Fe_3a1_22 OH//m06l_molsimps/Fe_3a1_22/OH HS Fe_3a1_22_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 | -1686.4191744; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_3a1_22//m06l_molsimps/Fe_3a1_22 OOH//m06l_molsimps/Fe_3a1_22/OOH HS Fe_3a1_22_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 | -1761.5517634; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_1_//m06l_molsimps/Ru_3a1_1_ VAC//m06l_molsimps/Ru_3a1_1_/VAC LS Ru_3a1_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 | -1672.008246; Eh | |||
 | 28-Aug-2021 | Mn_3a1_11_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1590.39767897; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_24//m06l_molsimps/Ni_3a1_24 VAC//m06l_molsimps/Ni_3a1_24/VAC HS Ni_3a1_24_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 | -1349.186436; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_24//m06l_molsimps/Ni_3a1_24 OH//m06l_molsimps/Ni_3a1_24/OH LS Ni_3a1_24_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 | -1424.9845807; Eh | |||
 | 28-Aug-2021 | Mn_31a_2_oxo_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1741.44700537; Eh | |||
 | 28-Aug-2021 | Mn_31a_2_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1742.09802076; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_5_//m06l_molsimps/Ni_3a1_5_ OOH//m06l_molsimps/Ni_3a1_5_/OOH LS Ni_3a1_5_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 | -1712.713333; Eh |
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