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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2021 | Cr_31a_16_oxo_HS-fromOoxo | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1839.22281774; Eh | |||
 | 28-Aug-2021 | Cr_31a_14_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 | -1855.88268688; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_17//m06l_molsimps/Mn_31a_17 VAC//m06l_molsimps/Mn_31a_17/VAC HS//m06l_molsimps/Mn_31a_17/VAC/HS forw Mn_31a_17_VAC_HS-f_3e-1m06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1627.7848324; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_4_//m06l_molsimps/Ni_3a1_4_ OH//m06l_molsimps/Ni_3a1_4_/OH LS Ni_3a1_4_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 | -1791.2062733; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_17//m06l_molsimps/Mn_31a_17 OOH//m06l_molsimps/Mn_31a_17/OOH HS Mn_31a_17_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 | -1778.7291003; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_17//m06l_molsimps/Mn_31a_17 OH//m06l_molsimps/Mn_31a_17/OH HS Mn_31a_17_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 | -1703.6051905; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_oct_desorbed_5_ Ni_pbp_5_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 | -1690.9546135; Eh | |||
 | 28-Aug-2021 | Cr_31a_1_OH_HS-b_3e-1 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1740.53189221; Eh | |||
 | 28-Aug-2021 | Mn_oct_desorbed_4_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 | -1855.23843414; Eh | |||
 | 28-Aug-2021 | Mn_3a1_4_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 | -1725.44751985; Eh |
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