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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_3a1_17 VAC//m06l_molsimps/Co_3a1_17/VAC HS Co_3a1_17_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 | -1668.9119197; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_3a1_17 OH//m06l_molsimps/Co_3a1_17/OH LS Co_3a1_17_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 | -1744.7340515; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_3a1_13 OH//m06l_molsimps/Co_3a1_13/OH LS Co_3a1_13_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 | -1930.3834604; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_3a1_19 OH//m06l_molsimps/Co_3a1_19/OH LS Co_3a1_19_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 | -1740.0691248; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_32a_33 VAC//m06l_molsimps/Co_32a_33/VAC HS//m06l_molsimps/Co_32a_33/VAC/HS forw Co_32a_33_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 | -1546.1756209; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_32a_32 VAC//m06l_molsimps/Co_32a_32/VAC HS Co_32a_32_VAC_HSbbm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1432.7960696; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_32a_33 OOH//m06l_molsimps/Co_32a_33/OOH LS Co_32a_33_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 | -1697.1303005; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_32a_32 OOH//m06l_molsimps/Co_32a_32/OOH LS Co_32a_32_OOH_LSbm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1583.7466253; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_32a_34 OH//m06l_molsimps/Co_32a_34/OH LS Co_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 | -1431.6846307; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_32a_33 OH//m06l_molsimps/Co_32a_33/OH LS Co_32a_33_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 | -1621.9967986; Eh |
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