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. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /M062X_BS1_optimized_structures m062_pha_prod1f | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | 6-31G(D,P) SDDALL GEN | -2741.22989676; Eh | ||||
22-Mar-2020 | /M062X_BS1_optimized_structures m062_pha_ts1a | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31G(D,P) SDDALL GEN | -2741.18617562; Eh | ||||
22-Mar-2020 | /M062X_BS1_optimized_structures ga_m062x_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) GEN | -532.859368161; Eh | ||||
22-Mar-2020 | /M11_BS1_optimized_structures m11_pha_ts1A | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | - | 6-31G(D,P) SDDALL GEN | -2740.98946247; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures ga_b97d3_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) GEN | -532.754837393; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures b97d3_pha_ts1ai19r | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB97D3 | 6-31G(D,P) SDDALL GEN | -2742.39912269; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures b97d3_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) SDDALL GEN | -2742.42558918; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2743.15622923; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(BJ)_BS1_optimized_structures d3bjfp_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2740.68877719; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(BJ)_BS1_optimized_structures d3bjfp_pha_ts1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2740.64567556; Eh |
Results 81-90 of 129 (Search time: 0.001 seconds).
Discover
Subject
- 129 3+2 cycloaddition
- 129 Alkynes
- 129 Cluster compounds
- 129 Reaction mechanisms
Program name
- 129 Gaussian
Calculation type