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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_29//m06l_molsimps/Ru_3a1_29 VAC//m06l_molsimps/Ru_3a1_29/VAC LS Ru_3a1_29_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 | -1368.4063174; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_3a1_28//m06l_molsimps/Mn_3a1_28 OH//m06l_molsimps/Mn_3a1_28/OH HS Mn_3a1_28_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 | -1607.968069; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_29//m06l_molsimps/Ru_3a1_29 OH//m06l_molsimps/Ru_3a1_29/OH LS Ru_3a1_29_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 | -1444.2422439; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_12//m06l_molsimps/Ru_31a_12 VAC//m06l_molsimps/Ru_31a_12/VAC LS Ru_31a_12_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 | -1350.6639954; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_32a_31//m06l_molsimps/Ni_32a_31 OOH//m06l_molsimps/Ni_32a_31/OOH HS//m06l_molsimps/Ni_32a_31/OOH/HS forw Ni_32a_31_OOH_HSb-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 | -1589.9699623; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_3a1_20//m06l_molsimps/Mn_3a1_20 VAC//m06l_molsimps/Mn_3a1_20/VAC HS Mn_3a1_20_VAC_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 | -1607.1180643; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_3a1_20//m06l_molsimps/Mn_3a1_20 OH//m06l_molsimps/Mn_3a1_20/OH HS Mn_3a1_20_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 | -1682.9341393; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_11//m06l_molsimps/Ru_3a1_11 VAC//m06l_molsimps/Ru_3a1_11/VAC LS Ru_3a1_11_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 | -1504.2942916; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_11//m06l_molsimps/Ru_3a1_11 OOH//m06l_molsimps/Ru_3a1_11/OOH LS Ru_3a1_11_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 | -1655.269579; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_11//m06l_molsimps/Ru_3a1_11 OH//m06l_molsimps/Ru_3a1_11/OH LS Ru_3a1_11_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 | -1580.1361357; Eh |
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