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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_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 | ||||
25-Feb-2021 | //gas_molsimps Ru_31a_23//gas_molsimps/Ru_31a_23 VAC//gas_molsimps/Ru_31a_23/VAC LS Ru_31a_23_VAC_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 | -1427.4499018; Eh | ||||
25-Feb-2021 | //gas_molsimps Ru_31a_22//gas_molsimps/Ru_31a_22 VAC//gas_molsimps/Ru_31a_22/VAC LS Ru_31a_22_VAC_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 | -1581.1158923; Eh | ||||
25-Feb-2021 | //gas_molsimps Ru_31a_20//gas_molsimps/Ru_31a_20 OH//gas_molsimps/Ru_31a_20/OH LS Ru_31a_20_OH_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 | -1672.9544153; Eh | ||||
25-Feb-2021 | //gas_molsimps Ru_31a_18//gas_molsimps/Ru_31a_18 OOH//gas_molsimps/Ru_31a_18/OOH LS Ru_31a_18_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 | -1615.1511316; Eh | ||||
25-Feb-2021 | //gas_molsimps Ru_31a_17//gas_molsimps/Ru_31a_17 OOH//gas_molsimps/Ru_31a_17/OOH LS Ru_31a_17_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 | -1768.8113979; Eh | ||||
25-Feb-2021 | //gas_molsimps Ru_31a_16//gas_molsimps/Ru_31a_16 OH//gas_molsimps/Ru_31a_16/OH LS Ru_31a_16_OH_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 | -1847.3307538; Eh |
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