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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): 2541 to 2560 of 4613
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrisoxazole_RR_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86928327; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86931463; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF4_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86866970; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF5_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86914980; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF6_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86910348; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF7_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87173511; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF8_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87176611; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF1_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89167344; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF11_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89022930; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF12_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89060446; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF2_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89022217; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF3_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89137624; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF4_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89004616; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF6_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88975421; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89010085; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF8_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89026269; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88509508; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF11_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88311600; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF12_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88345906; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88423215; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2541 to 2560 of 4613
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