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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 Cr_3a1_25//m06l_molsimps/Cr_3a1_25 OOH//m06l_molsimps/Cr_3a1_25/OOH HS Cr_3a1_25_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 | -1697.5309251; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_25//m06l_molsimps/Cr_3a1_25 VAC//m06l_molsimps/Cr_3a1_25/VAC HS Cr_3a1_25_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 | -1546.5272144; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_32a_35//m06l_molsimps/Fe_32a_35 OH//m06l_molsimps/Fe_32a_35/OH HS Fe_32a_35_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 | -1351.0971363; Eh | |||
 | 28-Aug-2021 | Mn_3a1_21_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 | -1529.44952982; Eh | |||
 | 28-Aug-2021 | Mn_3a1_1_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 | -1757.46016525; Eh | |||
 | 28-Aug-2021 | Mn_3a1_1_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 | -1758.10508995; Eh | |||
 | 28-Aug-2021 | Mn_3a1_19_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 | -1698.46733067; Eh | |||
 | 28-Aug-2021 | Mn_3a1_19_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 | -1699.12074409; Eh | |||
 | 28-Aug-2021 | Mn_3a1_11_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 | -1589.74959739; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_3a1_22//m06l_molsimps/Fe_3a1_22 VAC//m06l_molsimps/Fe_3a1_22/VAC HS Fe_3a1_22_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 | -1610.6010481; Eh |
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