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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-19-t3/3g-ptbu2cy-19-t3-opt 3g-ptbu2cy-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1555.41372104; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-17-ts-t2-t3/3g-ptbu2cy-17-ts-t2-t3-orcasp 3g-ptbu2cy-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.51992813; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-16-t2-h2o/3g-ptbu2cy-16-t2-h2o-orcasp 3g-ptbu2cy-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.54155228; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-18-t3-boh3/3g-ptbu2cy-18-t3-boh3-orcasp 3g-ptbu2cy-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.54168724; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-19-t3/3g-ptbu2cy-19-t3-orcasp 3g-ptbu2cy-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1553.61558362; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-12-ts-rxt-t1/3g-ptbu2cy-12-ts-rxt-t1-opt 3g-ptbu2cy-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.14442977; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-14-ts-t1-t2/3g-ptbu2cy-14-ts-t1-t2-opt 3g-ptbu2cy-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.14078897; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-13-t1/3g-ptbu2cy-13-t1-opt 3g-ptbu2cy-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.15465202; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-15-t2/3g-ptbu2cy-15-t2-opt 3g-ptbu2cy-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.16283676; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-12-ts-rxt-t1/3g-ptbu2cy-12-ts-rxt-t1-orcasp 3g-ptbu2cy-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.25452828; Eh |
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