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. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jun-2021 | /solvent THFH+_n=1 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | -232.621487672; Eh | ||||
30-Jun-2021 | /solvent THF_n=1 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | -232.295275899; Eh | ||||
30-Jun-2021 | /solvent THF_n=3_stacked | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | -696.901712351; Eh | ||||
30-Jun-2021 | /solvent THFH+_n=2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | -464.968818287; Eh | ||||
30-Jun-2021 | /initial_complexes Complex_11_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -777.632056207; Eh | ||||
30-Jun-2021 | /initial_complexes Complex_11_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -778.073188592; Eh | ||||
30-Jun-2021 | /initial_complexes Complex_14_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -3499.77347116; Eh | ||||
30-Jun-2021 | /initial_complexes Complex_14_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -3499.34057606; Eh | ||||
30-Jun-2021 | /new_complexes Complex_22_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -3583.24527036; Eh | ||||
30-Jun-2021 | /new_complexes Complex_21_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -3602.63826207; Eh |
Results 21-30 of 52 (Search time: 0.001 seconds).
Discover
Program name
- 52 Gaussian