Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | anilazine_CONF1_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1945.8888701; Eh | ||
 | anilazine_CONF2_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1945.8844744; Eh | ||
 | anilazine_CONF1_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1945.9069369; Eh | ||
 | anilazine_CONF2_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1945.9065631; Eh | ||
 | anilazine_CONF1_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1945.899627; Eh | ||
 | anilazine_CONF2_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1945.9009083; Eh | ||
 | captafol_cis_CONF1_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0382395; Eh | ||
 | captafol_cis_CONF10_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0365557; Eh | ||
 | captafol_cis_CONF15_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0365559; Eh | ||
 | captafol_cis_CONF2_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0391885; Eh | ||
 | captafol_cis_CONF5_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0382403; Eh | ||
 | captafol_cis_CONF1_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0612801; Eh | ||
 | captafol_cis_CONF15_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0598388; Eh | ||
 | captafol_cis_CONF2_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0593186; Eh | ||
 | captafol_cis_CONF6_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0602724; Eh | ||
 | captafol_cis_CONF8_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0597184; Eh | ||
 | captafol_cis_CONF1_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0530924; Eh | ||
 | captafol_cis_CONF10_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0516027; Eh | ||
 | captafol_cis_CONF2_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0510236; Eh | ||
 | captafol_cis_CONF6_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0525146; Eh | ||
 | captafol_cis_CONF8_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0516652; Eh | ||
 | captafol_trans_CONF1_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0382392; Eh | ||
 | captafol_trans_CONF10_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0366548; Eh | ||
 | captafol_trans_CONF11_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0365557; Eh | ||
 | captafol_trans_CONF5_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2831.0367693; Eh |
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