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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Apr-2026 | /L3/PTM/eclipsed Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -7579.326209; Eh | |||
![]() | 20-Apr-2026 | /L2/PTM/staggered Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -7208.1789841; Eh | |||
![]() | 20-Apr-2026 | /L7/TOT Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -3323.14561004; Eh | |||
![]() | 20-Apr-2026 | /L11/TOT Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -3379.667073; Eh | |||
![]() | 20-Apr-2026 | /L10/TOT Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -3004.8473177; Eh | |||
![]() | 20-Apr-2026 | /L4/TOT Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -2873.3950194; Eh | |||
![]() | 20-Apr-2026 | /L10/PTM/eclipsed Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -7845.93367606; Eh | |||
![]() | 20-Apr-2026 | /L16/PTM/eclipsed Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -7471.10787085; Eh | |||
![]() | 20-Apr-2026 | /L13/PTM/eclipsed Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -7535.21294086; Eh | |||
![]() | 20-Apr-2026 | /L6/PTM/eclipsed Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -8084.3683149; Eh |
Results 395611-395620 of 397032 (Search time: 0.24 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 >
