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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-10-ts-c3-c4/3g-ptbu2cy-10-ts-c3-c4-orcasp 3g-ptbu2cy-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1553.57194615; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-08-c3-boh3/3g-ptbu2cy-08-c3-boh3-orcasp 3g-ptbu2cy-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.57148496; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-09-c3/3g-ptbu2cy-09-c3-orcasp 3g-ptbu2cy-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1553.62687172; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-06-c2-h2o/3g-ptbu2cy-06-c2-h2o-opt 3g-ptbu2cy-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.50439075; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-04-ts-c1-c2/3g-ptbu2cy-04-ts-c1-c2-opt 3g-ptbu2cy-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.14086752; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-03-c1/3g-ptbu2cy-03-c1-opt 3g-ptbu2cy-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.14512987; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-05-c2/3g-ptbu2cy-05-c2-opt 3g-ptbu2cy-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.19818460; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-02-ts-rxt-c1/3g-ptbu2cy-02-ts-rxt-c1-orcasp 3g-ptbu2cy-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.24967891; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-04-ts-c1-c2/3g-ptbu2cy-04-ts-c1-c2-orcasp 3g-ptbu2cy-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.24166611; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-06-c2-h2o/3g-ptbu2cy-06-c2-h2o-orcasp 3g-ptbu2cy-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.57559252; Eh |
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