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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //tpssh_molsimps Mn_3a1_2_//tpssh_molsimps/Mn_3a1_2_ OH//tpssh_molsimps/Mn_3a1_2_/OH HS Mn_3a1_2_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1742.10001474; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_3a1_2_//tpssh_molsimps/Mn_3a1_2_ VAC//tpssh_molsimps/Mn_3a1_2_/VAC HS Mn_3a1_2_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1666.27627106; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_31a_26//tpssh_molsimps/Co_31a_26 oxo//tpssh_molsimps/Co_31a_26/oxo LS Co_31a_26_O_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1664.54486932; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_31a_26//tpssh_molsimps/Co_31a_26 OOH//tpssh_molsimps/Co_31a_26/OOH LS Co_31a_26_OOH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1740.36042419; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_31a_26//tpssh_molsimps/Co_31a_26 OH//tpssh_molsimps/Co_31a_26/OH LS Co_31a_26_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1665.21795392; 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 Co_3a1_13//tpssh_molsimps/Co_3a1_13 VAC//tpssh_molsimps/Co_3a1_13/VAC HS//tpssh_molsimps/Co_3a1_13/VAC/HS forw Co_3a1_13_VAC_HS-f_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 | -1854.74493886; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_13//tpssh_molsimps/Co_3a1_13 OOH//tpssh_molsimps/Co_3a1_13/OOH LS Co_3a1_13_OOH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -2005.69926135; 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 | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_31a_10//tpssh_molsimps/Mn_31a_10 VAC//tpssh_molsimps/Mn_31a_10/VAC HS Mn_31a_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) | -1668.23729215; Eh |
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