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 | /PaperStructures/Solvation/b3lyp/vacuum TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -636.0293841; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/solution Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -76.4666514750; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -559.5340631; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/solution Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -559.630034705; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/solution Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -483.158752526; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631d Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) | -345.610674854; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631d Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) | -559.442216123; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631d NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) | -213.827373475; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631d Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) | -76.4313487658; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631d Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) | -483.005008892; Eh |
Results 51-60 of 98 (Search time: 0.002 seconds).