C1_Fungicide
CC-BY-4.0
The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-169
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-169
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | diflumetorim_CONF87_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0374855; Eh | ||
 | diflumetorim_CONF89_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.037486; Eh | ||
 | diflumetorim_CONF92_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0374859; Eh | ||
 | diflumetorim_CONF93_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0374857; Eh | ||
 | diflumetorim_CONF95_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0374851; Eh | ||
 | diflumetorim_CONF191_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0597642; Eh | ||
 | diflumetorim_CONF192_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0597652; Eh | ||
 | diflumetorim_CONF203_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0597642; Eh | ||
 | diflumetorim_CONF210_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0597639; Eh | ||
 | diflumetorim_CONF224_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0597643; Eh | ||
 | diflumetorim_CONF164_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0519979; Eh | ||
 | diflumetorim_CONF169_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0519981; Eh | ||
 | diflumetorim_CONF172_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0519975; Eh | ||
 | diflumetorim_CONF199_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0519792; Eh | ||
 | diflumetorim_CONF224_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1481.0516947; Eh | ||
 | fenazaquin_CONF112_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -960.4896419; Eh | ||
 | fenazaquin_CONF136_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -960.4896489; Eh | ||
 | fenazaquin_CONF64_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -960.4902225; Eh | ||
 | fenazaquin_CONF8_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -960.4924426; Eh | ||
 | fenazaquin_CONF9_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -960.4924442; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 2636
