Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-23-ts-c5-c6 2h-pcy2tbu-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.73590334; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-33-ts-rxt-ya 3n-tbuxphos-33-ts-rxt-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.26362503; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-07-ts-c2-c3 2g-pcy3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.06391639; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-23-ts-c5-c6 3d-cyjohnphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2189.04514863; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-82-ts-hc4-lpd0 2j-ptbu3-82-ts-hc4-lpd0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1710.68185167; Eh | |||
 | 7-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-14-ts-t1-t2 3q-adjohnphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2421.83533679; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-12-ts-rxt-t1 2g-pcy3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.71234583; Eh | |||
 | 6-Aug-2024 | /3l-tbumephos/3l-tbumephos-25-ts-t5-t6 3l-tbumephos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.70377409; Eh | |||
 | 6-Aug-2024 | /3l-tbumephos/3l-tbumephos-20-ts-t3-t4 3l-tbumephos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.64742219; Eh | |||
 | 7-Aug-2024 | /2c-pph3/2c-pph3-40-ts-t2-p1 2c-pph3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2909.65405113; Eh |
Results 31-40 of 374 (Search time: 0.001 seconds).