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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2021 | Mn_3a1_3_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1588.43705998; Eh | |||
 | 28-Aug-2021 | Mn_3a1_27_oxo_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1469.81191691; Eh | |||
 | 28-Aug-2021 | Mn_3a1_27_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1470.46249890; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_18//m06l_molsimps/Mn_31a_18 OOH//m06l_molsimps/Mn_31a_18/OOH HS Mn_31a_18_OOH_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 | -1625.1039128; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_18//m06l_molsimps/Mn_31a_18 VAC//m06l_molsimps/Mn_31a_18/VAC HS Mn_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 | -1474.1545532; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_32a_35//m06l_molsimps/Fe_32a_35 OOH//m06l_molsimps/Fe_32a_35/OOH HS Fe_32a_35_OOH_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 | -1426.2283905; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_18//m06l_molsimps/Mn_31a_18 OH//m06l_molsimps/Mn_31a_18/OH HS Mn_31a_18_OH_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 | -1549.973172; Eh | |||
 | 28-Aug-2021 | Mn_3a1_26_oxo_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1623.46727510; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_20//m06l_molsimps/Fe_31a_20 VAC//m06l_molsimps/Fe_31a_20/VAC HS Fe_31a_20_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 | -1626.6127575; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_20//m06l_molsimps/Fe_31a_20 OOH//m06l_molsimps/Fe_31a_20/OOH LS Fe_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 | -1777.5581414; Eh |
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