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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn09-c3/3t-tbujohnphos-6cn09-c3-orcasp 3t_tbujohnphos_6cn09_c3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1872.40103645; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn04-ts-c1-c2/3t-tbujohnphos-6cn04-ts-c1-c2-opt 3t_tbujohnphos_6cn04_ts_c1_c2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2050.22877480; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn07-ts-c2-c3/3t-tbujohnphos-6cn07-ts-c2-c3-opt 3t_tbujohnphos_6cn07_ts_c2_c3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2126.58903578; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn06-c2-h2o/3t-tbujohnphos-6cn06-c2-h2o-opt 3t_tbujohnphos_6cn06_c2_h2o
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2126.59674793; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn05-c2/3t-tbujohnphos-6cn05-c2-opt 3t_tbujohnphos_6cn05_c2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2050.29282566; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn04-ts-c1-c2/3t-tbujohnphos-6cn04-ts-c1-c2-orcasp 3t_tbujohnphos_6cn04_ts_c1_c2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2048.00814164; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn07-ts-c2-c3/3t-tbujohnphos-6cn07-ts-c2-c3-orcasp 3t_tbujohnphos_6cn07_ts_c2_c3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2124.32925137; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn06-c2-h2o/3t-tbujohnphos-6cn06-c2-h2o-orcasp 3t_tbujohnphos_6cn06_c2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2124.34411466; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn03-c1/3t-tbujohnphos-6cn03-c1-orcasp 3t_tbujohnphos_6cn03_c1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2048.01473768; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn05-c2/3t-tbujohnphos-6cn05-c2-orcasp 3t_tbujohnphos_6cn05_c2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2048.08511463; Eh
Results 5361-5370 of 5823 (Search time: 0.007 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
1
Andrew, Wang
Method
2835
RPBEPBE
40
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF