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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Sep-2021 | P | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD | DEF2TZVP | -1087.59078926; Eh | |||
 | 12-Dec-2023 | P | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -368.9709642; Eh | |||
 | 6-Mar-2025 | P1-A1H-Abs | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -4059.66897904; Eh | |||
 | 6-Mar-2025 | P1-A1H-Emi | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -4059.65986801; Eh | |||
 | 6-Mar-2025 | P1-A1H-OPT | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RCAM-B3LYP | 6-31G(D,P) | -4059.66897904; Eh | |||
 | 6-Mar-2025 | P1-A2Br-Abs | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -9199.66704036; Eh | |||
 | 6-Mar-2025 | P1-A2Br-Emi | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -9199.65794251; Eh | |||
 | 6-Mar-2025 | P1-A2Br-OPT | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RCAM-B3LYP | 6-31G(D,P) | -9199.66704036; Eh | |||
 | 6-Mar-2025 | P1-A2F-Emi | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -4255.67257792; Eh | |||
 | 6-Mar-2025 | P1-A2F-OPT | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RCAM-B3LYP | 6-31G(D,P) | -4255.68172008; Eh | |||
 | 6-Mar-2025 | P1-A2H-Abs | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -4057.25323031; Eh | |||
 | 6-Mar-2025 | P1-A2H-Emi | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -4057.24409830; Eh | |||
 | 6-Mar-2025 | P1-A2H-OPT | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RCAM-B3LYP | 6-31G(D,P) | -4057.25323031; Eh | |||
 | 6-Mar-2025 | P1-A2OMe-Abs | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | 6-31G(D,P) | -4286.22557062; Eh | |||
 | 6-Mar-2025 | P1-A2OMe-Emi | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -4286.21642810; Eh | |||
 | 6-Mar-2025 | P1-A2OMe-OPT | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | 6-31G(D,P) | -4286.22557061; Eh | |||
 | 6-Mar-2025 | P1-Abs | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -3597.78743874; Eh | |||
 | 6-Mar-2025 | P1-Emi | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -3597.77829696; Eh | |||
 | 6-Mar-2025 | P1-OPT | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | 6-31G(D,P) | -3597.78743875; Eh | |||
 | 6-Mar-2025 | P2-Abs | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -3596.59362108; Eh |