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Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | paraquat_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -575.18471579; Eh | ||
 | paraquat_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -575.18428655; Eh | ||
 | paraquat_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -575.20314293; Eh | ||
 | paraquat_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -575.20279993; Eh | ||
 | paraquat_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -575.19487233; Eh | ||
 | paraquat_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | - | def2-TZVPP | -575.19438406; Eh | ||
 | paraquat__CONF1_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -575.3667621; Eh | ||
 | paraquat__CONF2_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -575.3667587; Eh | ||
 | paraquat__CONF1_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -575.3824927; Eh | ||
 | paraquat__CONF2_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -575.3824928; Eh | ||
 | paraquat__CONF1_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -575.3755571; Eh | ||
 | paraquat__CONF2_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -575.3755569; Eh |
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