Browsing by Title
Showing results 5617 to 5636 of 5692
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_WT PROD_INACT_WT | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.3991521; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_WT RC_ACT_WT | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.414969; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_WT RC_D60-H_WT | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.3872795; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_WT RC_INACT_WT | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.4057658; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_WT TS1_CON_WT | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.3755927; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_WT TS1_D60-H_WT | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.3776707; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_WT TS1_WT | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.3901214; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_WT TS2_WT | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.384342; Eh | |||
| 7-Mar-2025 | /ZmTrpA_ZmBX1_WT TS_PROT_WT | Duran, Cristina | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311+G(2D,2P) | -4385.4068324; Eh | |||
 | 22-Apr-2024 | /Zn frq_fwd_frq_ts_5-5_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - |