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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/Co_31a_24 OOH//m06l_molsimps/Co_31a_24/OOH LS Co_31a_24_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 | -1475.9251121; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_23 VAC//m06l_molsimps/Co_31a_23/VAC HS Co_31a_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 | -1478.5937725; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_26 VAC//m06l_molsimps/Co_31a_26/VAC HS Co_31a_26_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 | -1589.2702956; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_26 OH//m06l_molsimps/Co_31a_26/OH LS Co_31a_26_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 | -1665.0978592; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_24 OH//m06l_molsimps/Co_31a_24/OH LS Co_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 | -1400.7895494; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_30 VAC//m06l_molsimps/Co_31a_30/VAC HS Co_31a_30_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 | -1266.0125239; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_30 OOH//m06l_molsimps/Co_31a_30/OOH LS Co_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 | -1416.9588127; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_30 OH//m06l_molsimps/Co_31a_30/OH LS Co_31a_30_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 | -1341.8258208; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_3a1_22 VAC//m06l_molsimps/Co_3a1_22/VAC HS Co_3a1_22_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 | -1632.2188953; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_3a1_24 VAC//m06l_molsimps/Co_3a1_24/VAC HS Co_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 | -1324.957215; Eh |
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