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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Apr-2024 | A3Prim_NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3060.30830771; Eh | |||
| 10-Apr-2024 | TSA2Prim_NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3060.26167956; Eh | |||
| 10-Apr-2024 | A6_NEt3Cl | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3060.30407127; Eh | |||
| 10-Apr-2024 | A2_NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3060.28860364; Eh | |||
| 10-Apr-2024 | A3_NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3060.30867980; Eh | |||
| 10-Apr-2024 | TSA2NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -3060.24249532; Eh | |||
| 10-Apr-2024 | A9Prim_NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1453.36887125; Eh | |||
| 10-Apr-2024 | A9Prim | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVDZ | -1160.90166426; Eh | |||
| 22-Apr-2024 | /FeS2 fwd_frq_ts_6-5-Gp-Fe_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS2 frq_fwd_frq_ts_6-5-Fh-Fe_2_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - |
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- 12 2023