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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2025 | PROD_INACT_D60N_CM | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7738901; Eh | |||
| 10-Nov-2025 | RC_D60-H_WT_CM | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.3872795; Eh | |||
| 10-Nov-2025 | TS1_D60N_CM | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.764007; Eh | |||
| 10-Nov-2025 | PROD_ACT_QMMM | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | ONIOM; wB97XD; AMBER | DUMMY MIXED | -267.127397; Eh | |||
| 10-Nov-2025 | TS2_WT_CM | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.384342; Eh | |||
| 10-Nov-2025 | RC_ACT_D60N_CM | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7963884; Eh | |||
| 10-Nov-2025 | INT1_D60-H_WT_CM | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.4097198; Eh | |||
| 10-Nov-2025 | TS1_D60-H_WT_CM | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.3776707; Eh | |||
| 10-Nov-2025 | TS2_D60N_CM | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7511836; Eh | |||
| 10-Nov-2025 | RC_ACT_WT_CM | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.414969; Eh |
Results 1-10 of 25 (Search time: 0.0 seconds).