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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 Ni_31a_30//m06l_molsimps/Ni_31a_30 OOH//m06l_molsimps/Ni_31a_30/OOH LS Ni_31a_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 | -1441.1622615; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_23//m06l_molsimps/Cr_3a1_23 VAC//m06l_molsimps/Cr_3a1_23/VAC HS Cr_3a1_23_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 | -1419.8339881; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_14//m06l_molsimps/Ru_31a_14 OH//m06l_molsimps/Ru_31a_14/OH LS Ru_31a_14_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 | -1863.1625121; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_12//m06l_molsimps/Fe_31a_12 VAC//m06l_molsimps/Fe_31a_12/VAC HS Fe_31a_12_VAC_HS-continuem06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1380.2710034; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_32a_31//m06l_molsimps/Cr_32a_31 VAC//m06l_molsimps/Cr_32a_31/VAC HS//m06l_molsimps/Cr_32a_31/VAC/HS forw Cr_32a_31_VAC_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 | -1356.0710262; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_24//m06l_molsimps/Ru_31a_24 OH//m06l_molsimps/Ru_31a_24/OH LS Ru_31a_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 | -1349.5711926; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_13//m06l_molsimps/Ru_3a1_13 VAC//m06l_molsimps/Ru_3a1_13/VAC LS Ru_3a1_13_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 | -1803.3431611; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_18//m06l_molsimps/Fe_31a_18 OH//m06l_molsimps/Fe_31a_18/OH HS Fe_31a_18_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 | -1569.4781847; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_29//m06l_molsimps/Cr_3a1_29 VAC//m06l_molsimps/Cr_3a1_29/VAC HS Cr_3a1_29_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 | -1360.8743268; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_25//m06l_molsimps/Ni_3a1_25 OH//m06l_molsimps/Ni_3a1_25/OH LS Ni_3a1_25_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 | -1705.3070503; Eh |
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