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. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Jun-2023 | IM2_N_d | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.72173844; Eh | ||||
28-Jun-2023 | IM1_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.74665573; Eh | ||||
17-Aug-2023 | FeOxoQuartet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | GEN | -1625.29166750; Eh | ||||
17-Aug-2023 | FeOHanionradical_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | GEN | -1626.04911249; Eh | ||||
17-Aug-2023 | aDoubletOther_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | GEN | -2406.82123865; Eh | ||||
17-Aug-2023 | FeOHtriplet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | GEN | -1625.94442159; Eh | ||||
3-Aug-2023 | CuONHO-ArO | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.73911749; Eh | ||||
3-Aug-2023 | IM1_N-iso | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.74631742; 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_Cl V6-Cl_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -8744.14590562; Eh |
Results 131-140 of 158 (Search time: 0.002 seconds).
Discover
Subject
Program name
- 158 Gaussian