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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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_absoption_spectra ZnTetrabenzoporphyrin_(TBP)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -3382.2509545; 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 |
Results 61-64 of 64 (Search time: 0.0 seconds).
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Subject
- 19 Aromaticity
- 14 Heterocycles
- 14 Photophysics
- 5 Halogens
Method
- 34 RCAM-B3LYP
- 23 UCAM-B3LYP
- 9 TD-FC
- 4 RCCSD
- 2 RB3LYP
- 1 UBLYP