Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrisoxazole_RS_CONF13_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) | -1265.1501359; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF12_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) | -1265.1501424; Eh | |||
 | 10-Feb-2022 | prothioconazole_CONF15_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2100.67052842; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49318454; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF13_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49029246; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF131_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49202967; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF140_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49387252; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF158_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49217732; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF17_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49178450; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF169_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49216949; Eh |
Results 1751-1760 of 4613 (Search time: 0.002 seconds).
Discover
Calculation type