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. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Jan-2024 | cisc | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2466.45302054; Eh | ||||
8-Jan-2024 | cisb | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2466.45679466; Eh | ||||
8-Jan-2024 | im1 | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2466.42430873; Eh | ||||
15-Dec-2023 | B12I8_1-_R | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -2681.23948885; Eh | ||||
8-Jan-2024 | im2 | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2466.43133404; Eh | ||||
8-Jan-2024 | cisd | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2466.45635920; Eh | ||||
8-Jan-2024 | cis | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2466.45241788; Eh | ||||
14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | 6-311++G(2D,2P) | -75.7643224196; Eh | ||||
30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -7487.35246613; Eh | ||||
30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -8744.14590562; Eh |
Results 131-140 of 248 (Search time: 0.002 seconds).