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 | SP_ac2oh | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) GEN | -382.256868; Eh | |||
 | 16-Mar-2026 | DLPNO-CCSDparT_F3c | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | dlpno-ccsd(t) | def2-tzvppd; def2-tzvppd/C; def2/J | -1084.93896335581644; Eh | |||
 | 29-Jul-2024 | SP_Int2_SM5_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1254.4315411; Eh | |||
 | 29-Jul-2024 | Int2_SM15_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1515.12836170; Eh | |||
 | 29-Jul-2024 | SP_B7bisoOAc | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1345.5468033; Eh | |||
 | 29-Jul-2024 | SP_SM14b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) GEN | -115.7709527; Eh | |||
 | 29-Jul-2024 | TSE7dN | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1073.61565639; Eh | |||
 | 29-Jul-2024 | SP_B1b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -957.6107738; Eh | |||
 | 29-Jul-2024 | TfOH | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -962.002827434; Eh | |||
 | 29-Jul-2024 | P3c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -519.797671739; Eh |
Results 1801-1810 of 2385 (Search time: 0.001 seconds).
Discover
Subject