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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pefurazoate_CONF8_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3675958; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF838_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3658306; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF15_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.27573332; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF8_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.31004723; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30660349; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF4_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.31219066; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF3_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30701683; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30101757; Eh | |||
 | 10-Feb-2022 | triforine_RS_CONF20_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.28099521; Eh | |||
 | 10-Feb-2022 | triforine_RS_CONF20_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.31227658; Eh |
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