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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_18 OOH//m06l_molsimps/Co_31a_18/OOH LS Co_31a_18_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 | -1666.2388211; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_17 VAC//m06l_molsimps/Co_31a_17/VAC HS Co_31a_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 | -1668.9130001; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_18 VAC//m06l_molsimps/Co_31a_18/VAC HS Co_31a_18_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 | -1515.28133; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_18 OH//m06l_molsimps/Co_31a_18/OH LS Co_31a_18_OH_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 | -1591.1050398; Eh | |||
 | 27-Sep-2021 | SCO_M06L_S18_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UM06L | DEF2TZVP | -2832.03188724; Eh | |||
| 27-Sep-2021 | SCO_M06L_S18_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -2832.02660839; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_3a1_29 VAC//m06l_molsimps/Co_3a1_29/VAC HS Co_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 | -1419.6282889; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_3a1_27 OOH//m06l_molsimps/Co_3a1_27/OOH LS Co_3a1_27_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 | -1586.596888; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_3a1_29 OOH//m06l_molsimps/Co_3a1_29/OOH LS Co_3a1_29_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 | -1570.5884687; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_3a1_27 VAC//m06l_molsimps/Co_3a1_27/VAC HS Co_3a1_27_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 | -1435.6504454; Eh |
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