Search
Add filters:
Use filters to refine the search results.
Collection hits:
| Collection Name |
|---|
| RufO Nitration MRYLH |
| Data for Enantioselective Protodeauration in Gold Catalysis |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Feb-2026 | Int1 | Kiriakidi, Sofia | Orca; 6.0.1; RELEASE | Single point Minimum | DFT | CPCM(acetonitrile) | -5375.60275266483950; Eh | |||
 | 27-Feb-2026 | Cat | Kiriakidi, Sofia | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | CPCM(acetonitrile) | -3490.86022233348922; Eh | |||
 | 27-Feb-2026 | TS1ent | Kiriakidi, Sofia | Orca; 6.0.1; RELEASE | Single point | DFT | CPCM(acetonitrile) | -5375.58207813702757; Eh | |||
 | 27-Feb-2026 | 2a | Kiriakidi, Sofia | Orca; 6.0.1; RELEASE | Geometry optimization | DFT | CPCM(acetonitrile) | -4760.87993746513166; Eh | |||
 | 27-Feb-2026 | 1a | Kiriakidi, Sofia | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | CPCM(acetonitrile) | -614.46928775421759; Eh | |||
 | 27-Feb-2026 | TS1 | Kiriakidi, Sofia | Orca; 6.0.1; RELEASE | Single point | DFT | CPCM(acetonitrile) | -5375.58912411346682; Eh | |||
 | 27-Feb-2026 | Int2ent | Kiriakidi, Sofia | Orca; 6.0.1; RELEASE | Single point Minimum | DFT | CPCM(acetonitrile) | -5375.61106977007876; Eh | |||
 | 27-Feb-2026 | Int2 | Kiriakidi, Sofia | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | CPCM(acetonitrile) | -5375.57689238454259; Eh |
Results 384821-384830 of 397032 (Search time: 0.228 seconds).
Discover
Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
- next >