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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrisoxazole_RS_CONF25_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87160744; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF28_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87068196; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF26_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87074494; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF22_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1265.1534629; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF21_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1265.153463; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF33_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87098280; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF20_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89068075; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF22_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89108358; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF21_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89066753; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF27_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89080848; Eh |
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