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DOI: 10.19061/iochem-bd-6-123
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Collection's Items (Sorted by Submit Date in Descending order): 2181 to 2200 of 4613
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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_CONF4_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.31219066; 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_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30101757; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF13_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30400541; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF15_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30201545; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF19_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30235471; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.29857640; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF3_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30037579; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF4_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30500564; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF8_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30327916; Eh | |||
 | 10-Feb-2022 | triforine_RS_CONF14_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.27804448; 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_CONF21_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.28116111; Eh | |||
 | 10-Feb-2022 | triforine_RS_CONF23_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.27600448; Eh | |||
 | 10-Feb-2022 | triforine_RS_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.27523595; Eh | |||
 | 10-Feb-2022 | triforine_RS_CONF4_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.28017232; Eh | |||
 | 10-Feb-2022 | triforine_RS_CONF6_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.27673020; Eh | |||
 | 10-Feb-2022 | triforine_RS_CONF7_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.27656665; Eh | |||
 | 10-Feb-2022 | triforine_RS_CONF1_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30903615; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2181 to 2200 of 4613
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