Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_1_//b3lyp_molsimps/Ru_3a1_1_ OOH//b3lyp_molsimps/Ru_3a1_1_/OOH LS Ru_3a1_1_OOH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1823.107878; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_1_//b3lyp_molsimps/Ru_3a1_1_ VAC//b3lyp_molsimps/Ru_3a1_1_/VAC LS Ru_3a1_1_VAC_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1672.1470589; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_32a_34//b3lyp_molsimps/Ru_32a_34 OOH//b3lyp_molsimps/Ru_32a_34/OOH LS Ru_32a_34_OOH_LSbb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1455.7060873; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_32a_34//b3lyp_molsimps/Ru_32a_34 VAC//b3lyp_molsimps/Ru_32a_34/VAC LS Ru_32a_34_VAC_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1304.7385114; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_32a_35//b3lyp_molsimps/Ru_32a_35 OH//b3lyp_molsimps/Ru_32a_35/OH LS Ru_32a_35_OH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1321.5928633; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_15//b3lyp_molsimps/Ru_31a_15 VAC//b3lyp_molsimps/Ru_31a_15/VAC LS Ru_31a_15_VAC_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1633.8244456; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_15//b3lyp_molsimps/Ru_31a_15 OOH//b3lyp_molsimps/Ru_31a_15/OOH LS Ru_31a_15_OOH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1784.8044622; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_14//b3lyp_molsimps/Ru_31a_14 OOH//b3lyp_molsimps/Ru_31a_14/OOH LS Ru_31a_14_OOH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1938.4493795; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_14//b3lyp_molsimps/Ru_31a_14 VAC//b3lyp_molsimps/Ru_31a_14/VAC LS Ru_31a_14_VAC_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1787.469052; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_15//b3lyp_molsimps/Ru_31a_15 OH//b3lyp_molsimps/Ru_31a_15/OH LS Ru_31a_15_OH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1709.6658893; Eh |
Results 61-70 of 345 (Search time: 0.002 seconds).