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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2024 | TSB3diso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1305.15343500; Eh | |||
 | 29-Jul-2024 | SP_aco | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) GEN | -228.6978055; Eh | |||
 | 29-Jul-2024 | P4a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -708.410782705; Eh | |||
 | 16-Mar-2026 | SP_TSF3b-chair_PBE0D4 | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1089.42987953406464; Eh | |||
 | 16-Mar-2026 | SP_TSE3b-chair_B3LYPD3BJ | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1073.88307629167412; Eh | |||
 | 16-Mar-2026 | SP_TSF3ciso_B3LYPD3BJ | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1089.83579496590255; Eh | |||
 | 29-Jul-2024 | SP_Int2_SM14_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1176.2464985; Eh | |||
 | 29-Jul-2024 | TS2_SM6_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1293.49944144; Eh | |||
 | 29-Jul-2024 | SP_SM13 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) GEN | -116.6981215; Eh | |||
 | 29-Jul-2024 | TSB10biso-Ph2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1116.51778419; Eh |
Results 1851-1860 of 2385 (Search time: 0.001 seconds).
Discover
Subject