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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 Ni_3a1_16//m06l_molsimps/Ni_3a1_16 OOH//m06l_molsimps/Ni_3a1_16/OOH LS Ni_3a1_16_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 | -1997.6976125; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_19//m06l_molsimps/Ni_3a1_19 OOH//m06l_molsimps/Ni_3a1_19/OOH LS Ni_3a1_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 | -1839.4008091; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_19//m06l_molsimps/Ni_3a1_19 VAC//m06l_molsimps/Ni_3a1_19/VAC HS Ni_3a1_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 | -1688.4688686; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_16//m06l_molsimps/Ni_3a1_16 OH//m06l_molsimps/Ni_3a1_16/OH LS Ni_3a1_16_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 | -1922.5511237; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_19//m06l_molsimps/Ni_3a1_19 OH//m06l_molsimps/Ni_3a1_19/OH LS Ni_3a1_19_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 | -1764.2664621; Eh | |||
 | 28-Aug-2021 | Mn_3a1_7_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 | -1776.07727023; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_15//m06l_molsimps/Ru_31a_15 OH//m06l_molsimps/Ru_31a_15/OH LS Ru_31a_15_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 | -1709.5320465; 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 | |||
 | 28-Aug-2021 | Mn_3a1_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 | -1726.09059766; Eh | |||
 | 28-Aug-2021 | Mn_3a1_3_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 | -1587.79318867; Eh |
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