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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): 2621 to 2640 of 4613
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrisoxazole_RS_CONF6_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89020134; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89033627; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF8_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88866095; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF9_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88870106; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88311771; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF10_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88245107; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF11_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88322180; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF12_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88356706; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF13_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88372776; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF14_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88583339; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF15_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88426601; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF16_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88440123; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88299813; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF23_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88249124; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF25_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88266289; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF26_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88261442; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF3_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88300858; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF30_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88291847; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF36_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88384545; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF37_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88385983; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2621 to 2640 of 4613
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