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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-25-ts-t5-t6/3t-tbujohnphos-25-ts-t5-t6-opt 3t-tbujohnphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.46625867; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne07-ts-ec2-ec3/3h-ptbu3-6cne07-ts-ec2-ec3-opt 3h_ptbu3_6cne07_ts_ec2_ec3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.47012023; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-14-ts-t1-t2/9c-etjohnphos-14-ts-t1-t2-opt 9c-etjohnphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.24077069; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-40-ts-t2-p1/3e-pcy3-40-ts-t2-p1-opt 3e-pcy3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2931.24025478; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-08-c3-boh3/3f-pcy2tbu-08-c3-boh3-opt 3f-pcy2tbu-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.79187008; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-16-t2-h2o/3h-ptbu3-16-t2-h2o-opt 3h-ptbu3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.18185631; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-41-p1-boh3/9a-cbujohnphos-41-p1-boh3-orcasp 9a-cbujohnphos-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3068.16974935; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-51-tl-ref/3m-cyjohnphos-51-tl-ref-orcasp 3m-cyjohnphos-51-tl-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2821.38430089; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome05-c2/3h-ptbu3-6ome05-c2-orcasp 3h_ptbu3_6ome05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.34133531; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-97-ts-hc4-lpd0/3h-ptbu3-97-ts-hc4-lpd0-opt 3h-ptbu3-97-ts-hc4-lpd0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1710.68185167; Eh |
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