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_oct_desorbed_2_//b3lyp_molsimps/Ru_oct_desorbed_2_ OOH//b3lyp_molsimps/Ru_oct_desorbed_2_/OOH LS Ru_oct_desorbed_2_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 | -1936.247493; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_41a_2_//b3lyp_molsimps/Ru_41a_2_ OOH//b3lyp_molsimps/Ru_41a_2_/OOH LS Ru_41a_2_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 | -1635.2984231; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_4_//b3lyp_molsimps/Ru_3a1_4_ OH//b3lyp_molsimps/Ru_3a1_4_/OH LS Ru_3a1_4_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 | -1715.9459551; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_4_//b3lyp_molsimps/Ru_3a1_4_ OOH//b3lyp_molsimps/Ru_3a1_4_/OOH LS Ru_3a1_4_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 | -1791.084214; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_6_//b3lyp_molsimps/Ru_oct_desorbed_6_ OOH//b3lyp_molsimps/Ru_oct_desorbed_6_/OOH LS Ru_oct_desorbed_6_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 | -1612.950107; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_5_ Ru_pbp_5_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 | -1615.6395358; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_5_//b3lyp_molsimps/Ru_oct_desorbed_5_ OH//b3lyp_molsimps/Ru_oct_desorbed_5_/OH LS Ru_oct_desorbed_5_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 | -1691.457581; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_2_ Ru_pbp_2_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 | -1785.2957848; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_1_//b3lyp_molsimps/Ru_oct_desorbed_1_ OOH//b3lyp_molsimps/Ru_oct_desorbed_1_/OOH LS Ru_oct_desorbed_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 | -1952.2584242; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_41a_3_//b3lyp_molsimps/Ru_41a_3_ VAC//b3lyp_molsimps/Ru_41a_3_/VAC LS Ru_41a_3_VAC_LS-cartesianb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1330.6784456; Eh |
Results 11-20 of 439 (Search time: 0.002 seconds).