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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_oct_desorbed_1_//m06l_molsimps/Ru_oct_desorbed_1_ OH//m06l_molsimps/Ru_oct_desorbed_1_/OH LS Ru_oct_desorbed_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 | -1876.9809323; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_18//m06l_molsimps/Ru_31a_18 OH//m06l_molsimps/Ru_31a_18/OH LS Ru_31a_18_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 | -1539.8876628; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_oct_desorbed_2_ Cr_pbp_2_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 | -1777.6098842; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_23//m06l_molsimps/Ru_31a_23 OOH//m06l_molsimps/Ru_31a_23/OOH LS Ru_31a_23_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 | -1578.3368351; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_12//m06l_molsimps/Ru_31a_12 OH//m06l_molsimps/Ru_31a_12/OH LS Ru_31a_12_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 | -1426.5041325; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_32a_31//m06l_molsimps/Ni_32a_31 OH//m06l_molsimps/Ni_32a_31/OH LS Ni_32a_31_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 | -1514.836203; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_32a_31//m06l_molsimps/Ni_32a_31 VAC//m06l_molsimps/Ni_32a_31/VAC HS Ni_32a_31_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 | -1439.0454324; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_29//m06l_molsimps/Ru_31a_29 OOH//m06l_molsimps/Ru_31a_29/OOH LS Ru_31a_29_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 | -1519.3714322; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_32a_34//m06l_molsimps/Fe_32a_34 VAC//m06l_molsimps/Fe_32a_34/VAC HS Fe_32a_34_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 | -1334.2327369; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_32a_34//m06l_molsimps/Fe_32a_34 OH//m06l_molsimps/Fe_32a_34/OH LS Fe_32a_34_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 | -1410.0487707; Eh |
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