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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-14-ts-t1-t2/3g-ptbu2cy-14-ts-t1-t2-orcasp 3g-ptbu2cy-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.25299408; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-11-c4/3g-ptbu2cy-11-c4-orcasp 3g-ptbu2cy-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1553.59161466; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-13-t1/3g-ptbu2cy-13-t1-orcasp 3g-ptbu2cy-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.26795719; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-15-t2/3g-ptbu2cy-15-t2-orcasp 3g-ptbu2cy-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.28444114; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-10-ts-c3-c4/3g-ptbu2cy-10-ts-c3-c4-opt 3g-ptbu2cy-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1555.39505470; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-07-ts-c2-c3/3g-ptbu2cy-07-ts-c2-c3-opt 3g-ptbu2cy-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.49769425; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-08-c3-boh3/3g-ptbu2cy-08-c3-boh3-opt 3g-ptbu2cy-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.50509849; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-11-c4/3g-ptbu2cy-11-c4-opt 3g-ptbu2cy-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1555.41311272; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-09-c3/3g-ptbu2cy-09-c3-opt 3g-ptbu2cy-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1555.44113594; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-07-ts-c2-c3/3g-ptbu2cy-07-ts-c2-c3-orcasp 3g-ptbu2cy-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.56454871; Eh |
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