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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2023 | CMS2-water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2943.59298677; eV | |||
| 21-Jun-2023 | guest-water | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | DFT | def2-TZVP | -76.37725426959; Eh | |||
| 21-Jun-2023 | guest-co2 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | DFT | def2-TZVP | -188.4802368292; 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 | CMS1-2water-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11627.49187394; 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 | CMS2-bare-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11474.68774928; Eh | |||
| 21-Jun-2023 | CMS1-bare-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11474.68544524; Eh | |||
| 21-Jun-2023 | CMS2-co2-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11663.17390145; Eh | |||
| 21-Jun-2023 | CMS1-co2-pbe0d3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11663.17210781; Eh |
Results 1661-1670 of 1937 (Search time: 0.002 seconds).
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Subject
- 999 Homogeneous catalysis
- 968 Water splitting
- 417 Iron
- 248 Sodium
- 240 Spin crossover
- 177 Amides
- 161 Heterogeneous catalysis
- 148 Cooperative effects
- 148 Metalation
- 139 Reaction mechanisms
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