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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //gas_molsimps Co_31a_17//gas_molsimps/Co_31a_17 VAC//gas_molsimps/Co_31a_17/VAC HS Co_31a_17_VAC_HSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1669.0128905; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_31a_15//gas_molsimps/Co_31a_15 VAC//gas_molsimps/Co_31a_15/VAC HS Co_31a_15_VAC_HSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1685.0136616; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_31a_14//gas_molsimps/Co_31a_14 OOH//gas_molsimps/Co_31a_14/OOH LS Co_31a_14_OOH_LSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1989.6243837; Eh | |||
 | 3-May-2019 | Ru-1-O-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1844.4275147; Eh | |||
 | 3-May-2019 | Ru-1-O-O-dimer-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -3688.9174071; Eh | |||
 | 3-May-2019 | Ru-8-OH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2396.60739850; Eh | |||
 | 3-May-2019 | Mn-12-OOH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2070.53792650; Eh | |||
 | 3-May-2019 | Ru-2-OOH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1952.35492069; Eh | |||
 | 3-May-2019 | Ru-1-O-O-dimer-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -3688.66724697; Eh | |||
 | 3-May-2019 | Ru-8-VAC-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2320.79553483; Eh |
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