Browsing by Subject gas adsorption
Showing results 1 to 20 of 76
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2023 | Bare-Fw | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2930.44126888; eV | |||
| 21-Jun-2023 | CMS1-1water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11551.02323655; Eh | |||
| 21-Jun-2023 | CMS1-1water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11554.03482894; Eh | |||
| 21-Jun-2023 | CMS1-1water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11551.08744354; Eh | |||
| 21-Jun-2023 | CMS1-1water-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11557.97200395; Eh | |||
| 21-Jun-2023 | CMS1-2water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11627.42506738; Eh | |||
| 21-Jun-2023 | CMS1-2water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11630.48163728; Eh | |||
| 21-Jun-2023 | CMS1-2water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2956.69437974; eV | |||
| 21-Jun-2023 | CMS1-2water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11627.49187394; Eh | |||
| 21-Jun-2023 | CMS1-2water-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11634.45259849; Eh | |||
| 21-Jun-2023 | CMS1-4water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11780.23284482; Eh | |||
| 21-Jun-2023 | CMS1-5water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11856.64372231; Eh | |||
| 21-Jun-2023 | CMS1-6water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11933.06136997; Eh | |||
| 21-Jun-2023 | CMS1-amine-water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11551.02550903; Eh | |||
| 21-Jun-2023 | CMS1-amine-water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11554.03388805; Eh | |||
| 21-Jun-2023 | CMS1-amine-water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11551.08667801; Eh | |||
| 21-Jun-2023 | CMS1-amine-water-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11557.97189907; Eh | |||
| 21-Jun-2023 | CMS1-bare-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11474.62362290; Eh | |||
| 21-Jun-2023 | CMS1-bare-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11477.59047728; Eh | |||
| 21-Jun-2023 | CMS1-bare-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11474.68544524; Eh |