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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3l-phdavephos/3l-phdavephos-14-ts-t1-t2/3l-phdavephos-14-ts-t1-t2-orcasp 3l-phdavephos-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2236.81985608; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-15-t2/3l-phdavephos-15-t2-orcasp 3l-phdavephos-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2236.85450465; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-13-t1/3l-phdavephos-13-t1-orcasp 3l-phdavephos-13-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2236.83295380; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-10-ts-c3-c4/3l-phdavephos-10-ts-c3-c4-opt 3l-phdavephos-10-ts-c3-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2063.49039862; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-08-c3-boh3/3l-phdavephos-08-c3-boh3-opt 3l-phdavephos-08-c3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2315.60904607; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-11-c4/3l-phdavephos-11-c4-opt 3l-phdavephos-11-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2063.51513073; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-09-c3/3l-phdavephos-09-c3-opt 3l-phdavephos-09-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2063.54066022; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-07-ts-c2-c3/3l-phdavephos-07-ts-c2-c3-orcasp 3l-phdavephos-07-ts-c2-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2313.13065948; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-10-ts-c3-c4/3l-phdavephos-10-ts-c3-c4-orcasp 3l-phdavephos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2061.13997438; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-08-c3-boh3/3l-phdavephos-08-c3-boh3-orcasp 3l-phdavephos-08-c3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2313.14362192; Eh
Results 4341-4350 of 5215 (Search time: 0.005 seconds).
Discover
Author
5064
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2532
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF