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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Jul-2019 | /dispersion/Ru_2/evac dispersion_Ru-2-VAC-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1801.4845698; Eh | ||||
1-Jul-2019 | /dispersion/Ru_2/o5 dispersion_Ru-2-O | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1876.4516139; Eh | ||||
1-Jul-2019 | /dispersion/Ru_1/evac dispersion_Ru-1-VAC-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1769.4606841; Eh | ||||
1-Jul-2019 | /dispersion/Ru_1/o4 dispersion_Ru-1-O4 | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1844.6421992; Eh | ||||
1-Jul-2019 | /dispersion/Ru_1/o5 dispersion_Ru-1-O | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1844.4275147; Eh | ||||
1-Jul-2019 | /dispersion/Ru_1/ooh dispersion_Ru-1-OOH-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1920.436875; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S2_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -4399.96633641; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S1_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3158.45237391; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S1_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -3158.43695614; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S7_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -5117.47954860; Eh |
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