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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVQZ Water | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVQZ; AutoAux | -76.07186450; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane Glyoxal_C2h | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -227.826828181; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane LiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -239.131291011; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane H2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1.16787375408; Eh | ||||
| 14-Jul-2015 | radicalP8_1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.941584405; Eh | ||||
| 14-Jul-2015 | radicalP9_1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -196.942344476; Eh | ||||
| 14-Jul-2015 | radicalP6_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -157.657317416; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_N_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -773.142368894; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_W_W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -712.244483121; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -635.799459011; Eh |
Results 11031-11040 of 104079 (Search time: 0.008 seconds).
Discover
Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
- next >