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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Oct-2023 | /geo_opt 3b_core_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -576.429145323; Eh | |||
 | 28-Mar-2024 | P4 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-31G(D,P) | -815.080246087; Eh | |||
 | 28-Mar-2024 | P2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-31G(D,P) | -815.110803524; Eh | |||
 | 28-Mar-2024 | P5 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-31G(D,P) | -815.065018167; Eh | |||
 | 28-Mar-2024 | P3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-31G(D,P) | -815.098492882; Eh | |||
 | 28-Mar-2024 | P1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-31G(D,P) | -772.465266084; Eh | |||
 | 28-Mar-2024 | R2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-31G(D,P) | -815.107734157; Eh | |||
 | 28-Mar-2024 | R | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-31G(D,P) | -772.420182355; Eh | |||
 | 14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_M06-2X_cc-pVDZ_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UM062X | CC-PVDZ | -75.7004661267; Eh | |||
 | 14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_M06-2X_def2-TZVP_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UM062X | DEF2TZVP | -75.7320196834; Eh |
Results 21-30 of 48 (Search time: 0.002 seconds).