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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Feb-2024 | /CAM-B3LYP_absoption_spectra Subporphyrazine_(SubPz)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -1274.4479959; Eh | |||
 | 1-Feb-2024 | /CAM-B3LYP_absoption_spectra ZnPorphyrazine_(Pz)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -2831.9788515; Eh | |||
 | 1-Feb-2024 | /CAM-B3LYP_absoption_spectra Subporphyrin_(SubP)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -1226.3341395; Eh | |||
 | 1-Feb-2024 | /CAM-B3LYP_optimizations Tribenzosubporphyrin_(TBSubP)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -1687.15909301; Eh | |||
 | 1-Feb-2024 | /CAM-B3LYP_optimizations Subphthalocyanine_(SubPc)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -1735.28627806; Eh | |||
 | 1-Feb-2024 | /CAM-B3LYP_absoption_spectra ZnPhthalocyanine_(Pc)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -3446.449582; Eh | |||
 | 1-Feb-2024 | /CAM-B3LYP_absoption_spectra ZnPorphyrin_(P)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -2767.8013411; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark SubPc-CAM-B3LYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -1735.28627756; Eh | |||
 | 3-Feb-2025 | /singlet_(S_0)_states 22-3MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -366.8000059; Eh | |||
| 3-Feb-2025 | /singlet_(S_0)_states 23-3MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -418.3817208; Eh |
Results 881-890 of 943 (Search time: 0.002 seconds).