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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_19 OOH//m06l_molsimps/Co_31a_19/OOH LS Co_31a_19_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 | -1815.2088884; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_20 OOH//m06l_molsimps/Co_31a_20/OOH LS Co_31a_20_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 | -1799.1960807; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_20 OH//m06l_molsimps/Co_31a_20/OH LS Co_31a_20_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 | -1724.0603893; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_19 VAC//m06l_molsimps/Co_31a_19/VAC HS Co_31a_19_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 | -1664.252416; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_17 OOH//m06l_molsimps/Co_31a_17/OOH LS Co_31a_17_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 | -1819.8710687; 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 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 | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_15 VAC//m06l_molsimps/Co_31a_15/VAC HS Co_31a_15_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 | -1684.9220546; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_17 OH//m06l_molsimps/Co_31a_17/OH LS Co_31a_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 | -1744.7361521; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_14 OOH//m06l_molsimps/Co_31a_14/OOH LS Co_31a_14_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 | -1989.5122301; Eh |
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