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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 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 | //tpssh_molsimps Mn_3a1_30//tpssh_molsimps/Mn_3a1_30 VAC//tpssh_molsimps/Mn_3a1_30/VAC HS Mn_3a1_30_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1224.97335200; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_3a1_15//tpssh_molsimps/Ru_3a1_15 OOH//tpssh_molsimps/Ru_3a1_15/OOH LS Ru_3a1_15_OOH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1784.87223807; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_31a_30//tpssh_molsimps/Mn_31a_30 OOH//tpssh_molsimps/Mn_31a_30/OOH HS Mn_31a_30_OOH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1375.93072124; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_31a_30//tpssh_molsimps/Mn_31a_30 VAC//tpssh_molsimps/Mn_31a_30/VAC HS Mn_31a_30_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1224.98717750; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Fe_3a1_10//tpssh_molsimps/Fe_3a1_10 VAC//tpssh_molsimps/Fe_3a1_10/VAC HS Fe_3a1_10_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1687.72353990; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_31a_10//tpssh_molsimps/Mn_31a_10 OOH//tpssh_molsimps/Mn_31a_10/OOH HS Mn_31a_10_OOH_HS-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1819.18473887; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_31a_10//tpssh_molsimps/Mn_31a_10 OH//tpssh_molsimps/Mn_31a_10/OH HS Mn_31a_10_OH_HS-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1744.03658306; Eh |
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