Browsing by Title
Showing results 5607 to 5626 of 5692
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jan-2019 | Water01 | Swart, Marcel | ADF; 2018 | Geometry optimization | DFT | DZ | - | |||
 | 27-Feb-2024 | Wilkinson | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -3679.83627031; Eh | |||
| 18-Oct-2023 | Wilkinson | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -3679.83627031; Eh | |||
 | 27-Feb-2024 | Wilkinson | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -3679.83627031; Eh | |||
 | 27-Feb-2024 | Wilkinson1P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -1606.90707037; Eh | |||
| 18-Oct-2023 | Wilkinson1P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -1606.90707037; Eh | |||
 | 27-Feb-2024 | Wilkinson1P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -1606.90707037; Eh | |||
 | 27-Feb-2024 | Wilkinson2P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -2643.38122348; Eh | |||
| 18-Oct-2023 | Wilkinson2P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -2643.38122348; Eh | |||
 | 27-Feb-2024 | Wilkinson2P | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -2643.38122348; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N INT1_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7749934; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N PROD_ACT_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7749621; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N PROD_INACT_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7738901; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N RC_ACT_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7963884; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N RC_INACT_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7922712; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N TS1_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.764007; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_D60N TS2_D60N | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4563.7511836; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_WT INT1_D60_WT | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.4094896; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_WT INT_D60-H_WT | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.4097198; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_WT PROD_ACT_WT | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.400657; Eh |