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_TSF3a-boat | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1090.252041; Eh | |||
 | 29-Jul-2024 | SP_TSE4b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1074.2610389; Eh | |||
 | 29-Jul-2024 | SP_A2aiso_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1321.4018268; Eh | |||
 | 29-Jul-2024 | SP_F2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1090.2822473; Eh | |||
 | 29-Jul-2024 | E11-goldful | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -885.602007163; Eh | |||
 | 29-Jul-2024 | SP_E6 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -885.2353343; Eh | |||
 | 29-Jul-2024 | TfO | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -961.571515182; Eh | |||
 | 16-Mar-2026 | SP_E2b_M06D4 | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1073.91976708580637; Eh | |||
 | 16-Mar-2026 | NBO_TSE3b-chair | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1073.88307745119960; Eh | |||
 | 16-Mar-2026 | SP_SM3_PBE0D4 | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -347.42929743367819; Eh |
Results 1721-1730 of 2385 (Search time: 0.001 seconds).
Discover
Subject