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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 Cr_32a_33//m06l_molsimps/Cr_32a_33 OOH//m06l_molsimps/Cr_32a_33/OOH HS Cr_32a_33_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 | -1638.4183037; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_6_//m06l_molsimps/Ru_31a_6_ OOH//m06l_molsimps/Ru_31a_6_/OOH LS Ru_31a_6_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 | -1483.6675857; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_32a_33//m06l_molsimps/Cr_32a_33 OH//m06l_molsimps/Cr_32a_33/OH HS Cr_32a_33_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 | -1563.2890801; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_6_//m06l_molsimps/Ru_31a_6_ VAC//m06l_molsimps/Ru_31a_6_/VAC LS Ru_31a_6_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 | -1332.7147716; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_30//m06l_molsimps/Cr_3a1_30 OH//m06l_molsimps/Cr_3a1_30/OH HS Cr_3a1_30_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 | -1283.1145249; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_32a_35//m06l_molsimps/Ru_32a_35 OOH//m06l_molsimps/Ru_32a_35/OOH LS Ru_32a_35_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 | -1396.6313166; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_32a_35//m06l_molsimps/Ni_32a_35 OOH//m06l_molsimps/Ni_32a_35/OOH HS Ni_32a_35_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 | -1472.0514976; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_32a_35//m06l_molsimps/Ni_32a_35 VAC//m06l_molsimps/Ni_32a_35/VAC HS Ni_32a_35_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 | -1321.1203763; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_32a_34//m06l_molsimps/Mn_32a_34 OH//m06l_molsimps/Mn_32a_34/OH HS Mn_32a_34_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 | -1390.5542834; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_3a1_19//m06l_molsimps/Fe_3a1_19 OH//m06l_molsimps/Fe_3a1_19/OH HS Fe_3a1_19_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 | -1718.4378329; Eh |
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