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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 Ru_31a_18//gas_molsimps/Ru_31a_18 OH//gas_molsimps/Ru_31a_18/OH LS Ru_31a_18_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 | -1540.0112988; Eh | ||||
25-Feb-2021 | //gas_molsimps Ru_31a_17//gas_molsimps/Ru_31a_17 VAC//gas_molsimps/Ru_31a_17/VAC LS Ru_31a_17_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 | -1617.8259774; Eh | ||||
25-Feb-2021 | //gas_molsimps Ru_31a_24//gas_molsimps/Ru_31a_24 OH//gas_molsimps/Ru_31a_24/OH LS Ru_31a_24_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 | -1349.6316295; 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 OH//gas_molsimps/Ru_31a_22/OH LS Ru_31a_22_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 | -1656.9573458; 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_1_//gas_molsimps/Ru_31a_1_ VAC//gas_molsimps/Ru_31a_1_/VAC LS Ru_31a_1_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 | -1672.0298569; Eh | ||||
25-Feb-2021 | //gas_molsimps Ru_31a_1_//gas_molsimps/Ru_31a_1_ OH//gas_molsimps/Ru_31a_1_/OH LS Ru_31a_1_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 | -1747.8577505; Eh | ||||
25-Feb-2021 | //gas_molsimps Ru_31a_19//gas_molsimps/Ru_31a_19 OOH//gas_molsimps/Ru_31a_19/OOH LS Ru_31a_19_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 | -1764.1038385; Eh | ||||
25-Feb-2021 | //gas_molsimps Ru_31a_16//gas_molsimps/Ru_31a_16 VAC//gas_molsimps/Ru_31a_16/VAC LS Ru_31a_16_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 | -1771.4862984; Eh |
Results 91-100 of 552 (Search time: 0.002 seconds).